Molecule SMILES: CCC([NH3+])(C#C)C([O-])=O
Rotational constants A, B, C (GHz): 1.89434, 1.4933, 1.22041
Dipole moment mu (Debye): 4.8694
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1146.6494
Zero-point vibrational energy (Hartree): 0.145324
Internal energy at 0 K (Hartree): -439.084051
Internal energy at 298.15 K (Hartree): -439.074066
Enthalpy at 298.15 K (Hartree): -439.073122
Free energy at 298.15 K (Hartree): -439.118849
Heat capacity at 298.15 K (cal/mol K): 36.57
Atomization energy at 0 K (kcal/mol): -1749.4593239871
Atomization energy at 298.15 K (kcal/mol): -1759.1913610681
Atomization enthalpy at 298.15 K (kcal/mol): -1769.2672730811
Atomization free energy at 298.15 K (kcal/mol): -1628.1618342871