Molecule SMILES: OC1(CCC=C1)C=O
Rotational constants A, B, C (GHz): 3.87783, 1.55285, 1.54191
Dipole moment mu (Debye): 2.6445
Isotropic polarizability alpha (Bohr^3): 66.67
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 895.5582
Zero-point vibrational energy (Hartree): 0.130152
Internal energy at 0 K (Hartree): -383.76205
Internal energy at 298.15 K (Hartree): -383.754583
Enthalpy at 298.15 K (Hartree): -383.753639
Free energy at 298.15 K (Hartree): -383.793983
Heat capacity at 298.15 K (cal/mol K): 28.025
Atomization energy at 0 K (kcal/mol): -1600.195640684
Atomization energy at 298.15 K (kcal/mol): -1609.730639939
Atomization enthalpy at 298.15 K (kcal/mol): -1618.621187451
Atomization free energy at 298.15 K (kcal/mol): -1493.2210439091