Molecule SMILES: CC1CC2C(O)C2(C)C1
Rotational constants A, B, C (GHz): 2.32413, 1.37984, 1.16001
Dipole moment mu (Debye): 1.2501
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1226.9095
Zero-point vibrational energy (Hartree): 0.205881
Internal energy at 0 K (Hartree): -388.296876
Internal energy at 298.15 K (Hartree): -388.287486
Enthalpy at 298.15 K (Hartree): -388.286542
Free energy at 298.15 K (Hartree): -388.330531
Heat capacity at 298.15 K (cal/mol K): 36.812
Atomization energy at 0 K (kcal/mol): -2167.603711191
Atomization energy at 298.15 K (kcal/mol): -2182.1531348651
Atomization enthalpy at 298.15 K (kcal/mol): -2195.194026903
Atomization free energy at 298.15 K (kcal/mol): -2012.7257048651