Molecule SMILES: COC1C2CC(O)C12C
Rotational constants A, B, C (GHz): 2.00565, 1.51899, 1.36327
Dipole moment mu (Debye): 1.9621
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1133.8103
Zero-point vibrational energy (Hartree): 0.1814
Internal energy at 0 K (Hartree): -424.188922
Internal energy at 298.15 K (Hartree): -424.179455
Enthalpy at 298.15 K (Hartree): -424.178511
Free energy at 298.15 K (Hartree): -424.2229
Heat capacity at 298.15 K (cal/mol K): 35.593
Atomization energy at 0 K (kcal/mol): -1963.5283717561
Atomization energy at 298.15 K (kcal/mol): -1976.2517442401
Atomization enthalpy at 298.15 K (kcal/mol): -1988.106644268
Atomization free energy at 298.15 K (kcal/mol): -1821.9679889371