Molecule SMILES: CC12CC1C(O)C1OC21
Rotational constants A, B, C (GHz): 2.85212, 1.58209, 1.2923
Dipole moment mu (Debye): 2.2318
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1038.3824
Zero-point vibrational energy (Hartree): 0.159472
Internal energy at 0 K (Hartree): -423.000068
Internal energy at 298.15 K (Hartree): -422.992048
Enthalpy at 298.15 K (Hartree): -422.991104
Free energy at 298.15 K (Hartree): -423.032157
Heat capacity at 298.15 K (cal/mol K): 31.965
Atomization energy at 0 K (kcal/mol): -1845.3634069841
Atomization energy at 298.15 K (kcal/mol): -1857.2176795031
Atomization enthalpy at 298.15 K (kcal/mol): -1867.8865875211
Atomization free energy at 298.15 K (kcal/mol): -1715.988621436