Molecule SMILES: CC1CC2(C)C(CO)C12
Rotational constants A, B, C (GHz): 1.89572, 1.47166, 1.00292
Dipole moment mu (Debye): 1.0825
Isotropic polarizability alpha (Bohr^3): 86.73
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1313.3834
Zero-point vibrational energy (Hartree): 0.204606
Internal energy at 0 K (Hartree): -388.260763
Internal energy at 298.15 K (Hartree): -388.250732
Enthalpy at 298.15 K (Hartree): -388.249788
Free energy at 298.15 K (Hartree): -388.29545
Heat capacity at 298.15 K (cal/mol K): 37.82
Atomization energy at 0 K (kcal/mol): -2144.9424786741
Atomization energy at 298.15 K (kcal/mol): -2159.0896690791
Atomization enthalpy at 298.15 K (kcal/mol): -2172.130561117
Atomization free energy at 298.15 K (kcal/mol): -1990.7120616361