Molecule SMILES: OC1(CC2CO2)COC1
Rotational constants A, B, C (GHz): 3.19009, 1.00208, 0.91509
Dipole moment mu (Debye): 2.1011
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1323.3876
Zero-point vibrational energy (Hartree): 0.157578
Internal energy at 0 K (Hartree): -460.108225
Internal energy at 298.15 K (Hartree): -460.099249
Enthalpy at 298.15 K (Hartree): -460.098305
Free energy at 298.15 K (Hartree): -460.142686
Heat capacity at 298.15 K (cal/mol K): 32.904
Atomization energy at 0 K (kcal/mol): -1776.5570451341
Atomization energy at 298.15 K (kcal/mol): -1787.81079154
Atomization enthalpy at 298.15 K (kcal/mol): -1798.479699558
Atomization free energy at 298.15 K (kcal/mol): -1648.4146872621