Molecule SMILES: CC1(OC=O)C2CC1O2
Rotational constants A, B, C (GHz): 3.11382, 1.36518, 1.08723
Dipole moment mu (Debye): 5.2335
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1111.4764
Zero-point vibrational energy (Hartree): 0.133887
Internal energy at 0 K (Hartree): -458.906945
Internal energy at 298.15 K (Hartree): -458.898782
Enthalpy at 298.15 K (Hartree): -458.897838
Free energy at 298.15 K (Hartree): -458.93988
Heat capacity at 298.15 K (cal/mol K): 30.715
Atomization energy at 0 K (kcal/mol): -1650.5946535281
Atomization energy at 298.15 K (kcal/mol): -1660.581459263
Atomization enthalpy at 298.15 K (kcal/mol): -1670.064375271
Atomization free energy at 298.15 K (kcal/mol): -1534.8656786941