Molecule SMILES: CC1CC2(C=O)C1N2C
Rotational constants A, B, C (GHz): 2.01309, 1.55609, 1.05844
Dipole moment mu (Debye): 3.2737
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1215.1117
Zero-point vibrational energy (Hartree): 0.1694
Internal energy at 0 K (Hartree): -403.118682
Internal energy at 298.15 K (Hartree): -403.109563
Enthalpy at 298.15 K (Hartree): -403.108619
Free energy at 298.15 K (Hartree): -403.152339
Heat capacity at 298.15 K (cal/mol K): 34.191
Atomization energy at 0 K (kcal/mol): -1907.523821015
Atomization energy at 298.15 K (kcal/mol): -1919.577013887
Atomization enthalpy at 298.15 K (kcal/mol): -1930.83891791
Atomization free energy at 298.15 K (kcal/mol): -1772.395405446