Molecule SMILES: CC1NC(=O)C=C1
Rotational constants A, B, C (GHz): 5.82001, 2.20266, 1.73396
Dipole moment mu (Debye): 4.3063
Isotropic polarizability alpha (Bohr^3): 59.89
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 717.7613
Zero-point vibrational energy (Hartree): 0.114539
Internal energy at 0 K (Hartree): -324.629301
Internal energy at 298.15 K (Hartree): -324.622779
Enthalpy at 298.15 K (Hartree): -324.621835
Free energy at 298.15 K (Hartree): -324.65978
Heat capacity at 298.15 K (cal/mol K): 24.071
Atomization energy at 0 K (kcal/mol): -1408.81418081
Atomization energy at 298.15 K (kcal/mol): -1417.164443073
Atomization enthalpy at 298.15 K (kcal/mol): -1424.869626084
Atomization free energy at 298.15 K (kcal/mol): -1316.687701993