Molecule SMILES: O=CC12C3CC1=CCC23
Rotational constants A, B, C (GHz): 2.87423, 1.54327, 1.41643
Dipole moment mu (Debye): 3.9566
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.178
Electronic spatial extent r2 (Bohr^2): 988.3198
Zero-point vibrational energy (Hartree): 0.13601
Internal energy at 0 K (Hartree): -384.599557
Internal energy at 298.15 K (Hartree): -384.592368
Enthalpy at 298.15 K (Hartree): -384.591424
Free energy at 298.15 K (Hartree): -384.631304
Heat capacity at 298.15 K (cal/mol K): 28.228
Atomization energy at 0 K (kcal/mol): -1731.0576225621
Atomization energy at 298.15 K (kcal/mol): -1741.6568770811
Atomization enthalpy at 298.15 K (kcal/mol): -1751.139793089
Atomization free energy at 298.15 K (kcal/mol): -1615.0952143801