Molecule SMILES: COC1(C)C2CC1(O)C2
Rotational constants A, B, C (GHz): 2.45403, 1.42065, 1.37639
Dipole moment mu (Debye): 1.6927
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 1106.2653
Zero-point vibrational energy (Hartree): 0.180792
Internal energy at 0 K (Hartree): -424.167306
Internal energy at 298.15 K (Hartree): -424.157891
Enthalpy at 298.15 K (Hartree): -424.156946
Free energy at 298.15 K (Hartree): -424.201466
Heat capacity at 298.15 K (cal/mol K): 35.849
Atomization energy at 0 K (kcal/mol): -1949.9641372121
Atomization energy at 298.15 K (kcal/mol): -1962.720140164
Atomization enthalpy at 298.15 K (kcal/mol): -1974.574412683
Atomization free energy at 298.15 K (kcal/mol): -1808.5179610311