Molecule SMILES: COC12CC(C1)C2CO
Rotational constants A, B, C (GHz): 2.13031, 1.54841, 1.07803
Dipole moment mu (Debye): 2.8768
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 1201.6876
Zero-point vibrational energy (Hartree): 0.182586
Internal energy at 0 K (Hartree): -424.160973
Internal energy at 298.15 K (Hartree): -424.151988
Enthalpy at 298.15 K (Hartree): -424.151044
Free energy at 298.15 K (Hartree): -424.194929
Heat capacity at 298.15 K (cal/mol K): 34.134
Atomization energy at 0 K (kcal/mol): -1945.9901227151
Atomization energy at 298.15 K (kcal/mol): -1959.0159545371
Atomization enthalpy at 298.15 K (kcal/mol): -1970.870854565
Atomization free energy at 298.15 K (kcal/mol): -1804.4159346981