Molecule SMILES: CC12CC1C1(O)CC21O
Rotational constants A, B, C (GHz): 2.32377, 1.66213, 1.31949
Dipole moment mu (Debye): 1.4445
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1055.6359
Zero-point vibrational energy (Hartree): 0.156677
Internal energy at 0 K (Hartree): -422.946123
Internal energy at 298.15 K (Hartree): -422.937161
Enthalpy at 298.15 K (Hartree): -422.936217
Free energy at 298.15 K (Hartree): -422.978945
Heat capacity at 298.15 K (cal/mol K): 35.217
Atomization energy at 0 K (kcal/mol): -1811.5124339791
Atomization energy at 298.15 K (kcal/mol): -1822.7755930201
Atomization enthalpy at 298.15 K (kcal/mol): -1833.444501038
Atomization free energy at 298.15 K (kcal/mol): -1682.5976125281