Molecule SMILES: OCC1C(O)C1OC=O
Rotational constants A, B, C (GHz): 2.59442, 1.05984, 0.92722
Dipole moment mu (Debye): 3.1352
Isotropic polarizability alpha (Bohr^3): 65.46
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1290.6849
Zero-point vibrational energy (Hartree): 0.133815
Internal energy at 0 K (Hartree): -496.082744
Internal energy at 298.15 K (Hartree): -496.073279
Enthalpy at 298.15 K (Hartree): -496.072335
Free energy at 298.15 K (Hartree): -496.118032
Heat capacity at 298.15 K (cal/mol K): 33.214
Atomization energy at 0 K (kcal/mol): -1624.2342554561
Atomization energy at 298.15 K (kcal/mol): -1633.4034169641
Atomization enthalpy at 298.15 K (kcal/mol): -1642.8863329721
Atomization free energy at 298.15 K (kcal/mol): -1509.725785627