Molecule SMILES: CC1(O)CC2(CO2)C1O
Rotational constants A, B, C (GHz): 2.65906, 1.35528, 1.20146
Dipole moment mu (Debye): 2.0985
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1119.0719
Zero-point vibrational energy (Hartree): 0.156155
Internal energy at 0 K (Hartree): -460.12304
Internal energy at 298.15 K (Hartree): -460.113689
Enthalpy at 298.15 K (Hartree): -460.112745
Free energy at 298.15 K (Hartree): -460.15656
Heat capacity at 298.15 K (cal/mol K): 35.704
Atomization energy at 0 K (kcal/mol): -1785.8535909691
Atomization energy at 298.15 K (kcal/mol): -1796.8720215001
Atomization enthalpy at 298.15 K (kcal/mol): -1807.540929518
Atomization free energy at 298.15 K (kcal/mol): -1657.1207471281