Molecule SMILES: OCC12CC1(O)C(O)C2
Rotational constants A, B, C (GHz): 2.72715, 1.18841, 1.03407
Dipole moment mu (Debye): 0.4855
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1216.4927
Zero-point vibrational energy (Hartree): 0.157846
Internal energy at 0 K (Hartree): -460.118668
Internal energy at 298.15 K (Hartree): -460.10943
Enthalpy at 298.15 K (Hartree): -460.108486
Free energy at 298.15 K (Hartree): -460.152625
Heat capacity at 298.15 K (cal/mol K): 35.011
Atomization energy at 0 K (kcal/mol): -1783.1101216211
Atomization energy at 298.15 K (kcal/mol): -1794.199460669
Atomization enthalpy at 298.15 K (kcal/mol): -1804.8683686871
Atomization free energy at 298.15 K (kcal/mol): -1654.651499213