Molecule SMILES: CC1CC2CC(O)C12C
Rotational constants A, B, C (GHz): 1.84845, 1.60704, 1.49666
Dipole moment mu (Debye): 1.5981
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1124.9328
Zero-point vibrational energy (Hartree): 0.205495
Internal energy at 0 K (Hartree): -388.269255
Internal energy at 298.15 K (Hartree): -388.259943
Enthalpy at 298.15 K (Hartree): -388.258999
Free energy at 298.15 K (Hartree): -388.302524
Heat capacity at 298.15 K (cal/mol K): 36.844
Atomization energy at 0 K (kcal/mol): -2150.2712851021
Atomization energy at 298.15 K (kcal/mol): -2164.8696544781
Atomization enthalpy at 298.15 K (kcal/mol): -2177.910546516
Atomization free energy at 298.15 K (kcal/mol): -1995.1510603021