Molecule SMILES: OCC12CC1COC2=O
Rotational constants A, B, C (GHz): 2.72764, 1.59911, 1.16091
Dipole moment mu (Debye): 4.4605
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1051.7153
Zero-point vibrational energy (Hartree): 0.13737
Internal energy at 0 K (Hartree): -458.993266
Internal energy at 298.15 K (Hartree): -458.985493
Enthalpy at 298.15 K (Hartree): -458.984549
Free energy at 298.15 K (Hartree): -459.025607
Heat capacity at 298.15 K (cal/mol K): 29.607
Atomization energy at 0 K (kcal/mol): -1704.7618579171
Atomization energy at 298.15 K (kcal/mol): -1714.993392162
Atomization enthalpy at 298.15 K (kcal/mol): -1724.47630817
Atomization free energy at 298.15 K (kcal/mol): -1588.660142737