Molecule SMILES: O=C1C2C3COC1C23
Rotational constants A, B, C (GHz): 3.81481, 2.34184, 1.94001
Dipole moment mu (Debye): 3.9343
Isotropic polarizability alpha (Bohr^3): 60.54
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 709.326
Zero-point vibrational energy (Hartree): 0.108866
Internal energy at 0 K (Hartree): -382.5244
Internal energy at 298.15 K (Hartree): -382.518619
Enthalpy at 298.15 K (Hartree): -382.517675
Free energy at 298.15 K (Hartree): -382.554256
Heat capacity at 298.15 K (cal/mol K): 22.775
Atomization energy at 0 K (kcal/mol): -1451.4107467481
Atomization energy at 298.15 K (kcal/mol): -1460.2266206891
Atomization enthalpy at 298.15 K (kcal/mol): -1467.931176191
Atomization free energy at 298.15 K (kcal/mol): -1356.5037755521