Molecule SMILES: OC1(C2CO2)C2CC1O2
Rotational constants A, B, C (GHz): 3.68762, 1.33118, 1.18063
Dipole moment mu (Debye): 0.8638
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1059.8627
Zero-point vibrational energy (Hartree): 0.135274
Internal energy at 0 K (Hartree): -458.861099
Internal energy at 298.15 K (Hartree): -458.853683
Enthalpy at 298.15 K (Hartree): -458.852739
Free energy at 298.15 K (Hartree): -458.892953
Heat capacity at 298.15 K (cal/mol K): 29.491
Atomization energy at 0 K (kcal/mol): -1621.8258759141
Atomization energy at 298.15 K (kcal/mol): -1632.281430872
Atomization enthalpy at 298.15 K (kcal/mol): -1641.76434688
Atomization free energy at 298.15 K (kcal/mol): -1505.418563851