Molecule SMILES: CC12OC3C1C2C3=O
Rotational constants A, B, C (GHz): 4.97337, 1.82047, 1.65916
Dipole moment mu (Debye): 3.802
Isotropic polarizability alpha (Bohr^3): 61.31
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 790.9312
Zero-point vibrational energy (Hartree): 0.106122
Internal energy at 0 K (Hartree): -382.491045
Internal energy at 298.15 K (Hartree): -382.484517
Enthalpy at 298.15 K (Hartree): -382.483573
Free energy at 298.15 K (Hartree): -382.521503
Heat capacity at 298.15 K (cal/mol K): 25.227
Atomization energy at 0 K (kcal/mol): -1430.480184053
Atomization energy at 298.15 K (kcal/mol): -1438.827308771
Atomization enthalpy at 298.15 K (kcal/mol): -1446.531864273
Atomization free energy at 298.15 K (kcal/mol): -1335.950973275