Molecule SMILES: CC1C=C(C)C(O)C1=O
Rotational constants A, B, C (GHz): 2.34718, 1.52502, 0.998
Dipole moment mu (Debye): 2.3714
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1213.276
Zero-point vibrational energy (Hartree): 0.157331
Internal energy at 0 K (Hartree): -423.06427
Internal energy at 298.15 K (Hartree): -423.054852
Enthalpy at 298.15 K (Hartree): -423.053908
Free energy at 298.15 K (Hartree): -423.098365
Heat capacity at 298.15 K (cal/mol K): 34.758
Atomization energy at 0 K (kcal/mol): -1885.6507398021
Atomization energy at 298.15 K (kcal/mol): -1896.6277547391
Atomization enthalpy at 298.15 K (kcal/mol): -1907.296662757
Atomization free energy at 298.15 K (kcal/mol): -1757.5347373081