Molecule SMILES: OC1C(O)C2OCC12
Rotational constants A, B, C (GHz): 3.02272, 2.30363, 1.82126
Dipole moment mu (Debye): 2.5447
Isotropic polarizability alpha (Bohr^3): 59.59
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 776.5158
Zero-point vibrational energy (Hartree): 0.130979
Internal energy at 0 K (Hartree): -420.824561
Internal energy at 298.15 K (Hartree): -420.817457
Enthalpy at 298.15 K (Hartree): -420.816513
Free energy at 298.15 K (Hartree): -420.855945
Heat capacity at 298.15 K (cal/mol K): 27.144
Atomization energy at 0 K (kcal/mol): -1502.7460030201
Atomization energy at 298.15 K (kcal/mol): -1512.508160533
Atomization enthalpy at 298.15 K (kcal/mol): -1521.398708045
Atomization free energy at 298.15 K (kcal/mol): -1395.170880132