Molecule SMILES: COC1CC2C1C2(C)O
Rotational constants A, B, C (GHz): 3.86233, 0.95115, 0.92285
Dipole moment mu (Debye): 2.1974
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1380.4736
Zero-point vibrational energy (Hartree): 0.180308
Internal energy at 0 K (Hartree): -424.179412
Internal energy at 298.15 K (Hartree): -424.16992
Enthalpy at 298.15 K (Hartree): -424.168976
Free energy at 298.15 K (Hartree): -424.213221
Heat capacity at 298.15 K (cal/mol K): 36.172
Atomization energy at 0 K (kcal/mol): -1957.5607611661
Atomization energy at 298.15 K (kcal/mol): -1970.268445925
Atomization enthalpy at 298.15 K (kcal/mol): -1982.123345953
Atomization free energy at 298.15 K (kcal/mol): -1815.8943293261