Molecule SMILES: CCC12OCC1C2O
Rotational constants A, B, C (GHz): 3.18598, 1.74753, 1.49761
Dipole moment mu (Debye): 1.7682
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 934.8422
Zero-point vibrational energy (Hartree): 0.153114
Internal energy at 0 K (Hartree): -384.896609
Internal energy at 298.15 K (Hartree): -384.888588
Enthalpy at 298.15 K (Hartree): -384.887644
Free energy at 298.15 K (Hartree): -384.928923
Heat capacity at 298.15 K (cal/mol K): 30.183
Atomization energy at 0 K (kcal/mol): -1684.2900043011
Atomization energy at 298.15 K (kcal/mol): -1695.254469058
Atomization enthalpy at 298.15 K (kcal/mol): -1705.33100858
Atomization free energy at 298.15 K (kcal/mol): -1564.183526683