Molecule SMILES: OCC12CC(O)C1C2O
Rotational constants A, B, C (GHz): 2.99772, 1.17629, 1.04139
Dipole moment mu (Debye): 2.2822
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1202.4132
Zero-point vibrational energy (Hartree): 0.158755
Internal energy at 0 K (Hartree): -460.119285
Internal energy at 298.15 K (Hartree): -460.110341
Enthalpy at 298.15 K (Hartree): -460.109396
Free energy at 298.15 K (Hartree): -460.152724
Heat capacity at 298.15 K (cal/mol K): 34.348
Atomization energy at 0 K (kcal/mol): -1783.4972946741
Atomization energy at 298.15 K (kcal/mol): -1794.7711213681
Atomization enthalpy at 298.15 K (kcal/mol): -1805.4394018771
Atomization free energy at 298.15 K (kcal/mol): -1654.713622604