Molecule SMILES: CC1C=CCC(O)C1=O
Rotational constants A, B, C (GHz): 1.98747, 1.74823, 1.3418
Dipole moment mu (Debye): 1.3323
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1068.4263
Zero-point vibrational energy (Hartree): 0.159274
Internal energy at 0 K (Hartree): -423.055289
Internal energy at 298.15 K (Hartree): -423.046467
Enthalpy at 298.15 K (Hartree): -423.045523
Free energy at 298.15 K (Hartree): -423.088799
Heat capacity at 298.15 K (cal/mol K): 33.304
Atomization energy at 0 K (kcal/mol): -1880.0150814731
Atomization energy at 298.15 K (kcal/mol): -1891.3660917741
Atomization enthalpy at 298.15 K (kcal/mol): -1902.034999792
Atomization free energy at 298.15 K (kcal/mol): -1751.5319862141