Molecule SMILES: CC1CC2C1N2C(C)=O
Rotational constants A, B, C (GHz): 4.09552, 0.99024, 0.8517
Dipole moment mu (Debye): 3.352
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1404.7767
Zero-point vibrational energy (Hartree): 0.169147
Internal energy at 0 K (Hartree): -403.13865
Internal energy at 298.15 K (Hartree): -403.129286
Enthalpy at 298.15 K (Hartree): -403.128342
Free energy at 298.15 K (Hartree): -403.173377
Heat capacity at 298.15 K (cal/mol K): 34.181
Atomization energy at 0 K (kcal/mol): -1920.053920727
Atomization energy at 298.15 K (kcal/mol): -1931.953373894
Atomization enthalpy at 298.15 K (kcal/mol): -1943.215277917
Atomization free energy at 298.15 K (kcal/mol): -1785.5969397881