Molecule SMILES: CC[NH2+]C(C#C)C([O-])=O
Rotational constants A, B, C (GHz): 2.14651, 1.1306, 0.77938
Dipole moment mu (Debye): 5.2098
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1454.4402
Zero-point vibrational energy (Hartree): 0.145702
Internal energy at 0 K (Hartree): -439.077001
Internal energy at 298.15 K (Hartree): -439.067101
Enthalpy at 298.15 K (Hartree): -439.066157
Free energy at 298.15 K (Hartree): -439.112706
Heat capacity at 298.15 K (cal/mol K): 35.176
Atomization energy at 0 K (kcal/mol): -1745.0353855371
Atomization energy at 298.15 K (kcal/mol): -1754.8207608831
Atomization enthalpy at 298.15 K (kcal/mol): -1764.896672896
Atomization free energy at 298.15 K (kcal/mol): -1624.3070465001