Molecule SMILES: CC1(O)C=CCC1=O
Rotational constants A, B, C (GHz): 2.69544, 2.2954, 1.66031
Dipole moment mu (Debye): 3.3635
Isotropic polarizability alpha (Bohr^3): 66.02
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 837.0201
Zero-point vibrational energy (Hartree): 0.128528
Internal energy at 0 K (Hartree): -383.765552
Internal energy at 298.15 K (Hartree): -383.75741
Enthalpy at 298.15 K (Hartree): -383.756465
Free energy at 298.15 K (Hartree): -383.798309
Heat capacity at 298.15 K (cal/mol K): 29.849
Atomization energy at 0 K (kcal/mol): -1602.3931772021
Atomization energy at 298.15 K (kcal/mol): -1611.504607882
Atomization enthalpy at 298.15 K (kcal/mol): -1620.394527885
Atomization free energy at 298.15 K (kcal/mol): -1495.935647843