Molecule SMILES: OC1C=CCC(=O)C=C1
Rotational constants A, B, C (GHz): 3.21102, 1.24208, 0.94924
Dipole moment mu (Debye): 2.0846
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 1197.1814
Zero-point vibrational energy (Hartree): 0.136102
Internal energy at 0 K (Hartree): -421.843408
Internal energy at 298.15 K (Hartree): -421.835276
Enthalpy at 298.15 K (Hartree): -421.834332
Free energy at 298.15 K (Hartree): -421.87656
Heat capacity at 298.15 K (cal/mol K): 31.01
Atomization energy at 0 K (kcal/mol): -1747.4004669581
Atomization energy at 298.15 K (kcal/mol): -1757.4073529811
Atomization enthalpy at 298.15 K (kcal/mol): -1766.890268989
Atomization free energy at 298.15 K (kcal/mol): -1632.063685249