Molecule SMILES: CC1C=CCC(=O)C1=O
Rotational constants A, B, C (GHz): 2.04069, 1.81479, 1.17602
Dipole moment mu (Debye): 4.1998
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0759
HOMO-LUMO gap (Hartree): 0.1597
Electronic spatial extent r2 (Bohr^2): 1083.338
Zero-point vibrational energy (Hartree): 0.135015
Internal energy at 0 K (Hartree): -421.864883
Internal energy at 298.15 K (Hartree): -421.856307
Enthalpy at 298.15 K (Hartree): -421.855363
Free energy at 298.15 K (Hartree): -421.899119
Heat capacity at 298.15 K (cal/mol K): 31.234
Atomization energy at 0 K (kcal/mol): -1760.8762227331
Atomization energy at 298.15 K (kcal/mol): -1770.6044947601
Atomization enthalpy at 298.15 K (kcal/mol): -1780.0874107681
Atomization free energy at 298.15 K (kcal/mol): -1646.2196607801