Molecule SMILES: CC1C2CC(O)CC12C
Rotational constants A, B, C (GHz): 2.26827, 1.45125, 1.24552
Dipole moment mu (Debye): 1.4345
Isotropic polarizability alpha (Bohr^3): 85.27
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1177.0767
Zero-point vibrational energy (Hartree): 0.206107
Internal energy at 0 K (Hartree): -388.296785
Internal energy at 298.15 K (Hartree): -388.287404
Enthalpy at 298.15 K (Hartree): -388.28646
Free energy at 298.15 K (Hartree): -388.330239
Heat capacity at 298.15 K (cal/mol K): 36.766
Atomization energy at 0 K (kcal/mol): -2167.5466078721
Atomization energy at 298.15 K (kcal/mol): -2182.1016791271
Atomization enthalpy at 298.15 K (kcal/mol): -2195.142571165
Atomization free energy at 298.15 K (kcal/mol): -2012.5424722371