Molecule SMILES: OCC1(CO)C2CC1C2
Rotational constants A, B, C (GHz): 2.08538, 1.64406, 1.14213
Dipole moment mu (Debye): 1.1174
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1150.8364
Zero-point vibrational energy (Hartree): 0.182964
Internal energy at 0 K (Hartree): -424.148971
Internal energy at 298.15 K (Hartree): -424.139999
Enthalpy at 298.15 K (Hartree): -424.139055
Free energy at 298.15 K (Hartree): -424.182739
Heat capacity at 298.15 K (cal/mol K): 34.481
Atomization energy at 0 K (kcal/mol): -1938.4587596971
Atomization energy at 298.15 K (kcal/mol): -1951.492749136
Atomization enthalpy at 298.15 K (kcal/mol): -1963.347649164
Atomization free energy at 298.15 K (kcal/mol): -1796.766599988