Molecule SMILES: OCC12OC1CC2C=O
Rotational constants A, B, C (GHz): 2.3511, 1.47053, 1.08944
Dipole moment mu (Debye): 3.4099
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1126.8062
Zero-point vibrational energy (Hartree): 0.133814
Internal energy at 0 K (Hartree): -458.92441
Internal energy at 298.15 K (Hartree): -458.915691
Enthalpy at 298.15 K (Hartree): -458.914746
Free energy at 298.15 K (Hartree): -458.95853
Heat capacity at 298.15 K (cal/mol K): 31.466
Atomization energy at 0 K (kcal/mol): -1661.5540982131
Atomization energy at 298.15 K (kcal/mol): -1671.192008944
Atomization enthalpy at 298.15 K (kcal/mol): -1680.674297443
Atomization free energy at 298.15 K (kcal/mol): -1546.568721544