Molecule SMILES: CC1CC2OC3C(O1)C23
Rotational constants A, B, C (GHz): 2.79122, 1.77583, 1.57949
Dipole moment mu (Debye): 1.6812
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 942.8948
Zero-point vibrational energy (Hartree): 0.160793
Internal energy at 0 K (Hartree): -422.982236
Internal energy at 298.15 K (Hartree): -422.974991
Enthalpy at 298.15 K (Hartree): -422.974047
Free energy at 298.15 K (Hartree): -423.013603
Heat capacity at 298.15 K (cal/mol K): 29.526
Atomization energy at 0 K (kcal/mol): -1834.1736664961
Atomization energy at 298.15 K (kcal/mol): -1846.51425849
Atomization enthalpy at 298.15 K (kcal/mol): -1857.183166508
Atomization free energy at 298.15 K (kcal/mol): -1704.34581945