Molecule SMILES: O=CC1CC1C=O
Rotational constants A, B, C (GHz): 4.90354, 1.6547, 1.35555
Dipole moment mu (Debye): 3.2289
Isotropic polarizability alpha (Bohr^3): 57.35
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 844.5763
Zero-point vibrational energy (Hartree): 0.099929
Internal energy at 0 K (Hartree): -344.458268
Internal energy at 298.15 K (Hartree): -344.451318
Enthalpy at 298.15 K (Hartree): -344.450374
Free energy at 298.15 K (Hartree): -344.489721
Heat capacity at 298.15 K (cal/mol K): 24.096
Atomization energy at 0 K (kcal/mol): -1313.760372508
Atomization energy at 298.15 K (kcal/mol): -1320.953508175
Atomization enthalpy at 298.15 K (kcal/mol): -1328.065695181
Atomization free energy at 298.15 K (kcal/mol): -1228.98265159