Molecule SMILES: CC1CC2CC(O)C1C2
Rotational constants A, B, C (GHz): 2.04907, 1.91603, 1.38154
Dipole moment mu (Debye): 1.4298
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1073.1112
Zero-point vibrational energy (Hartree): 0.209029
Internal energy at 0 K (Hartree): -388.313022
Internal energy at 298.15 K (Hartree): -388.304832
Enthalpy at 298.15 K (Hartree): -388.303888
Free energy at 298.15 K (Hartree): -388.345222
Heat capacity at 298.15 K (cal/mol K): 33.774
Atomization energy at 0 K (kcal/mol): -2177.7354715051
Atomization energy at 298.15 K (kcal/mol): -2193.0379059791
Atomization enthalpy at 298.15 K (kcal/mol): -2206.078798017
Atomization free energy at 298.15 K (kcal/mol): -2021.9444395841