Molecule SMILES: CC1CC2(C)CC12CO
Rotational constants A, B, C (GHz): 2.00607, 1.51199, 1.03784
Dipole moment mu (Debye): 1.5361
Isotropic polarizability alpha (Bohr^3): 86.2
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1273.8706
Zero-point vibrational energy (Hartree): 0.204598
Internal energy at 0 K (Hartree): -388.270307
Internal energy at 298.15 K (Hartree): -388.260323
Enthalpy at 298.15 K (Hartree): -388.259379
Free energy at 298.15 K (Hartree): -388.30475
Heat capacity at 298.15 K (cal/mol K): 37.979
Atomization energy at 0 K (kcal/mol): -2150.9314245701
Atomization energy at 298.15 K (kcal/mol): -2165.1081078981
Atomization enthalpy at 298.15 K (kcal/mol): -2178.148999936
Atomization free energy at 298.15 K (kcal/mol): -1996.5478953361