Molecule SMILES: CC1NC(=O)C=C1C#C
Rotational constants A, B, C (GHz): 3.06758, 1.24142, 0.92557
Dipole moment mu (Debye): 4.2644
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1217.3536
Zero-point vibrational energy (Hartree): 0.123633
Internal energy at 0 K (Hartree): -400.774277
Internal energy at 298.15 K (Hartree): -400.765647
Enthalpy at 298.15 K (Hartree): -400.764703
Free energy at 298.15 K (Hartree): -400.807701
Heat capacity at 298.15 K (cal/mol K): 32.099
Atomization energy at 0 K (kcal/mol): -1692.091823698
Atomization energy at 298.15 K (kcal/mol): -1700.897657495
Atomization enthalpy at 298.15 K (kcal/mol): -1709.787577498
Atomization free energy at 298.15 K (kcal/mol): -1583.559122076