Molecule SMILES: CC1OC(=O)C(O)C1C
Rotational constants A, B, C (GHz): 2.34054, 1.55454, 1.20595
Dipole moment mu (Debye): 3.2334
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1102.3652
Zero-point vibrational energy (Hartree): 0.158966
Internal energy at 0 K (Hartree): -460.213714
Internal energy at 298.15 K (Hartree): -460.204718
Enthalpy at 298.15 K (Hartree): -460.203774
Free energy at 298.15 K (Hartree): -460.247092
Heat capacity at 298.15 K (cal/mol K): 33.859
Atomization energy at 0 K (kcal/mol): -1842.7523420351
Atomization energy at 298.15 K (kcal/mol): -1853.9935382611
Atomization enthalpy at 298.15 K (kcal/mol): -1864.6624462791
Atomization free energy at 298.15 K (kcal/mol): -1713.930391916