Molecule SMILES: CC1NC11C=CCC1=O
Rotational constants A, B, C (GHz): 2.68237, 1.50172, 1.12133
Dipole moment mu (Debye): 2.2189
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1123.2822
Zero-point vibrational energy (Hartree): 0.14779
Internal energy at 0 K (Hartree): -401.963116
Internal energy at 298.15 K (Hartree): -401.954878
Enthalpy at 298.15 K (Hartree): -401.953934
Free energy at 298.15 K (Hartree): -401.995907
Heat capacity at 298.15 K (cal/mol K): 31.385
Atomization energy at 0 K (kcal/mol): -1810.2473758351
Atomization energy at 298.15 K (kcal/mol): -1821.0762986481
Atomization enthalpy at 298.15 K (kcal/mol): -1831.152210661
Atomization free energy at 298.15 K (kcal/mol): -1687.946499244