Molecule SMILES: OCC1C2OC2C1C=O
Rotational constants A, B, C (GHz): 2.40001, 1.60642, 1.14146
Dipole moment mu (Debye): 4.1079
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1069.6589
Zero-point vibrational energy (Hartree): 0.1347
Internal energy at 0 K (Hartree): -458.920916
Internal energy at 298.15 K (Hartree): -458.912682
Enthalpy at 298.15 K (Hartree): -458.911737
Free energy at 298.15 K (Hartree): -458.954096
Heat capacity at 298.15 K (cal/mol K): 30.475
Atomization energy at 0 K (kcal/mol): -1659.3615817671
Atomization energy at 298.15 K (kcal/mol): -1669.303834363
Atomization enthalpy at 298.15 K (kcal/mol): -1678.786122862
Atomization free energy at 298.15 K (kcal/mol): -1543.786346638