Molecule SMILES: CC12CC1CC21CC1O
Rotational constants A, B, C (GHz): 2.57873, 1.52412, 1.1993
Dipole moment mu (Debye): 1.1213
Isotropic polarizability alpha (Bohr^3): 83.29
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1123.5591
Zero-point vibrational energy (Hartree): 0.181654
Internal energy at 0 K (Hartree): -387.043475
Internal energy at 298.15 K (Hartree): -387.034648
Enthalpy at 298.15 K (Hartree): -387.033704
Free energy at 298.15 K (Hartree): -387.07632
Heat capacity at 298.15 K (cal/mol K): 34.981
Atomization energy at 0 K (kcal/mol): -2008.9349229961
Atomization energy at 298.15 K (kcal/mol): -2022.0605287491
Atomization enthalpy at 298.15 K (kcal/mol): -2033.915428777
Atomization free energy at 298.15 K (kcal/mol): -1866.9195961521