Molecule SMILES: CC12C(CC1=O)C1CN21
Rotational constants A, B, C (GHz): 2.38661, 1.80094, 1.54249
Dipole moment mu (Debye): 2.9671
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 963.1638
Zero-point vibrational energy (Hartree): 0.146836
Internal energy at 0 K (Hartree): -401.897989
Internal energy at 298.15 K (Hartree): -401.890137
Enthalpy at 298.15 K (Hartree): -401.889193
Free energy at 298.15 K (Hartree): -401.930006
Heat capacity at 298.15 K (cal/mol K): 30.844
Atomization energy at 0 K (kcal/mol): -1769.3795971921
Atomization energy at 298.15 K (kcal/mol): -1780.450738479
Atomization enthalpy at 298.15 K (kcal/mol): -1790.526650492
Atomization free energy at 298.15 K (kcal/mol): -1646.593028635