Molecule SMILES: CC1=CCC2(NC12)C=O
Rotational constants A, B, C (GHz): 3.59208, 1.15469, 1.03147
Dipole moment mu (Debye): 2.6863
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1205.0264
Zero-point vibrational energy (Hartree): 0.147376
Internal energy at 0 K (Hartree): -401.951893
Internal energy at 298.15 K (Hartree): -401.943663
Enthalpy at 298.15 K (Hartree): -401.942718
Free energy at 298.15 K (Hartree): -401.984625
Heat capacity at 298.15 K (cal/mol K): 31.299
Atomization energy at 0 K (kcal/mol): -1803.204842328
Atomization energy at 298.15 K (kcal/mol): -1814.0387852131
Atomization enthalpy at 298.15 K (kcal/mol): -1824.114069717
Atomization free energy at 298.15 K (kcal/mol): -1680.8669427061