Molecule SMILES: COCC1CC(O)C1C
Rotational constants A, B, C (GHz): 2.56673, 0.97955, 0.90611
Dipole moment mu (Debye): 0.6629
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1463.1329
Zero-point vibrational energy (Hartree): 0.204108
Internal energy at 0 K (Hartree): -425.402231
Internal energy at 298.15 K (Hartree): -425.391811
Enthalpy at 298.15 K (Hartree): -425.390867
Free energy at 298.15 K (Hartree): -425.437772
Heat capacity at 298.15 K (cal/mol K): 38.088
Atomization energy at 0 K (kcal/mol): -2097.039069123
Atomization energy at 298.15 K (kcal/mol): -2110.9415310181
Atomization enthalpy at 298.15 K (kcal/mol): -2123.982423056
Atomization free energy at 298.15 K (kcal/mol): -1943.0885210991