Molecule SMILES: OCC1CC2OC1C2=O
Rotational constants A, B, C (GHz): 2.92754, 1.27764, 1.1186
Dipole moment mu (Debye): 2.2805
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1117.3187
Zero-point vibrational energy (Hartree): 0.135994
Internal energy at 0 K (Hartree): -458.939509
Internal energy at 298.15 K (Hartree): -458.931532
Enthalpy at 298.15 K (Hartree): -458.930588
Free energy at 298.15 K (Hartree): -458.972383
Heat capacity at 298.15 K (cal/mol K): 29.976
Atomization energy at 0 K (kcal/mol): -1671.0288566041
Atomization energy at 298.15 K (kcal/mol): -1681.1323790131
Atomization enthalpy at 298.15 K (kcal/mol): -1690.6152950211
Atomization free energy at 298.15 K (kcal/mol): -1555.261603721