Molecule SMILES: C1CC1OC(=O)CC=O
Rotational constants A, B, C (GHz): 5.06355, 0.7103, 0.66745
Dipole moment mu (Debye): 3.0638
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1661.2403
Zero-point vibrational energy (Hartree): 0.132886
Internal energy at 0 K (Hartree): -458.98511
Internal energy at 298.15 K (Hartree): -458.975752
Enthalpy at 298.15 K (Hartree): -458.974808
Free energy at 298.15 K (Hartree): -459.021693
Heat capacity at 298.15 K (cal/mol K): 32.158
Atomization energy at 0 K (kcal/mol): -1699.6438945131
Atomization energy at 298.15 K (kcal/mol): -1708.8808269931
Atomization enthalpy at 298.15 K (kcal/mol): -1718.3637430011
Atomization free energy at 298.15 K (kcal/mol): -1586.2040725111