Molecule SMILES: CCC([NH3+])C#CC([O-])=O
Rotational constants A, B, C (GHz): 3.97487, 0.61947, 0.54989
Dipole moment mu (Debye): 5.4688
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1968.5917
Zero-point vibrational energy (Hartree): 0.145927
Internal energy at 0 K (Hartree): -439.082415
Internal energy at 298.15 K (Hartree): -439.072006
Enthalpy at 298.15 K (Hartree): -439.071062
Free energy at 298.15 K (Hartree): -439.119722
Heat capacity at 298.15 K (cal/mol K): 36.128
Atomization energy at 0 K (kcal/mol): -1748.4327192631
Atomization energy at 298.15 K (kcal/mol): -1757.8986925281
Atomization enthalpy at 298.15 K (kcal/mol): -1767.974604541
Atomization free energy at 298.15 K (kcal/mol): -1628.7096496441