Molecule SMILES: CC12CC1(C)C(C)(O)C2
Rotational constants A, B, C (GHz): 2.30254, 1.43044, 1.30384
Dipole moment mu (Debye): 1.027
Isotropic polarizability alpha (Bohr^3): 86.32
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1173.044
Zero-point vibrational energy (Hartree): 0.203176
Internal energy at 0 K (Hartree): -388.279824
Internal energy at 298.15 K (Hartree): -388.269735
Enthalpy at 298.15 K (Hartree): -388.268791
Free energy at 298.15 K (Hartree): -388.313592
Heat capacity at 298.15 K (cal/mol K): 39.373
Atomization energy at 0 K (kcal/mol): -2156.9034277231
Atomization energy at 298.15 K (kcal/mol): -2171.0142226061
Atomization enthalpy at 298.15 K (kcal/mol): -2184.055114644
Atomization free energy at 298.15 K (kcal/mol): -2002.0963299141