Molecule SMILES: CCC12OC1C(O)C2O
Rotational constants A, B, C (GHz): 2.9391, 1.312, 1.09233
Dipole moment mu (Debye): 2.2049
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1167.136
Zero-point vibrational energy (Hartree): 0.157802
Internal energy at 0 K (Hartree): -460.125567
Internal energy at 298.15 K (Hartree): -460.11654
Enthalpy at 298.15 K (Hartree): -460.115596
Free energy at 298.15 K (Hartree): -460.159334
Heat capacity at 298.15 K (cal/mol K): 34.004
Atomization energy at 0 K (kcal/mol): -1787.4393062121
Atomization energy at 298.15 K (kcal/mol): -1798.6610496591
Atomization enthalpy at 298.15 K (kcal/mol): -1809.329957677
Atomization free energy at 298.15 K (kcal/mol): -1658.861457094