Molecule SMILES: O=CC12CC(C1)C1CN21
Rotational constants A, B, C (GHz): 3.20187, 1.52639, 1.32124
Dipole moment mu (Debye): 2.8494
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1000.403
Zero-point vibrational energy (Hartree): 0.149079
Internal energy at 0 K (Hartree): -401.897417
Internal energy at 298.15 K (Hartree): -401.890332
Enthalpy at 298.15 K (Hartree): -401.889387
Free energy at 298.15 K (Hartree): -401.929086
Heat capacity at 298.15 K (cal/mol K): 28.54
Atomization energy at 0 K (kcal/mol): -1769.0206620441
Atomization energy at 298.15 K (kcal/mol): -1780.5731027341
Atomization enthalpy at 298.15 K (kcal/mol): -1790.648387238
Atomization free energy at 298.15 K (kcal/mol): -1646.0157203551