Molecule SMILES: OCC1C2C3C1C2C3=O
Rotational constants A, B, C (GHz): 5.66493, 0.9417, 0.92963
Dipole moment mu (Debye): 3.8213
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1260.1646
Zero-point vibrational energy (Hartree): 0.135814
Internal energy at 0 K (Hartree): -421.758019
Internal energy at 298.15 K (Hartree): -421.750308
Enthalpy at 298.15 K (Hartree): -421.749364
Free energy at 298.15 K (Hartree): -421.790633
Heat capacity at 298.15 K (cal/mol K): 29.267
Atomization energy at 0 K (kcal/mol): -1693.8181009571
Atomization energy at 298.15 K (kcal/mol): -1704.0891682691
Atomization enthalpy at 298.15 K (kcal/mol): -1713.572084277
Atomization free energy at 298.15 K (kcal/mol): -1578.143719406