Molecule SMILES: OC1CC=CC(=O)C=C1
Rotational constants A, B, C (GHz): 2.74218, 1.40023, 1.09439
Dipole moment mu (Debye): 2.755
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0738
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 1116.7945
Zero-point vibrational energy (Hartree): 0.137192
Internal energy at 0 K (Hartree): -421.847615
Internal energy at 298.15 K (Hartree): -421.839555
Enthalpy at 298.15 K (Hartree): -421.83861
Free energy at 298.15 K (Hartree): -421.880567
Heat capacity at 298.15 K (cal/mol K): 30.573
Atomization energy at 0 K (kcal/mol): -1750.0403973211
Atomization energy at 298.15 K (kcal/mol): -1760.0924639921
Atomization enthalpy at 298.15 K (kcal/mol): -1769.574752491
Atomization free energy at 298.15 K (kcal/mol): -1634.578113812