Molecule SMILES: CC1CC2(O)C1OC2=O
Rotational constants A, B, C (GHz): 2.58568, 1.55539, 1.20453
Dipole moment mu (Debye): 3.0941
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1063.0267
Zero-point vibrational energy (Hartree): 0.135047
Internal energy at 0 K (Hartree): -458.974201
Internal energy at 298.15 K (Hartree): -458.965879
Enthalpy at 298.15 K (Hartree): -458.964935
Free energy at 298.15 K (Hartree): -459.007047
Heat capacity at 298.15 K (cal/mol K): 31.3
Atomization energy at 0 K (kcal/mol): -1692.7983988321
Atomization energy at 298.15 K (kcal/mol): -1702.685430636
Atomization enthalpy at 298.15 K (kcal/mol): -1712.1683466441
Atomization free energy at 298.15 K (kcal/mol): -1577.013575697