Molecule SMILES: CC1CC(O)C2CCC12
Rotational constants A, B, C (GHz): 2.35073, 1.54764, 1.11128
Dipole moment mu (Debye): 1.4156
Isotropic polarizability alpha (Bohr^3): 84.25
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1191.2973
Zero-point vibrational energy (Hartree): 0.207416
Internal energy at 0 K (Hartree): -388.296687
Internal energy at 298.15 K (Hartree): -388.287896
Enthalpy at 298.15 K (Hartree): -388.286952
Free energy at 298.15 K (Hartree): -388.329793
Heat capacity at 298.15 K (cal/mol K): 34.918
Atomization energy at 0 K (kcal/mol): -2167.4851119901
Atomization energy at 298.15 K (kcal/mol): -2182.410413555
Atomization enthalpy at 298.15 K (kcal/mol): -2195.451305593
Atomization free energy at 298.15 K (kcal/mol): -2012.262603223