Molecule SMILES: CC1C2CC(C2)CC1O
Rotational constants A, B, C (GHz): 2.46678, 1.60305, 1.25233
Dipole moment mu (Debye): 1.3698
Isotropic polarizability alpha (Bohr^3): 84.16
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1115.5553
Zero-point vibrational energy (Hartree): 0.208482
Internal energy at 0 K (Hartree): -388.288849
Internal energy at 298.15 K (Hartree): -388.280489
Enthalpy at 298.15 K (Hartree): -388.279545
Free energy at 298.15 K (Hartree): -388.321192
Heat capacity at 298.15 K (cal/mol K): 34.263
Atomization energy at 0 K (kcal/mol): -2162.5666964481
Atomization energy at 298.15 K (kcal/mol): -2177.7624543921
Atomization enthalpy at 298.15 K (kcal/mol): -2190.80334643
Atomization free energy at 298.15 K (kcal/mol): -2006.8653983141