Molecule SMILES: CC1CC(CO)C=C1
Rotational constants A, B, C (GHz): 4.97375, 1.15641, 1.02477
Dipole moment mu (Debye): 1.2975
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1195.307
Zero-point vibrational energy (Hartree): 0.177324
Internal energy at 0 K (Hartree): -349.016199
Internal energy at 298.15 K (Hartree): -349.00766
Enthalpy at 298.15 K (Hartree): -349.006716
Free energy at 298.15 K (Hartree): -349.049354
Heat capacity at 298.15 K (cal/mol K): 31.899
Atomization energy at 0 K (kcal/mol): -1895.66703846
Atomization energy at 298.15 K (kcal/mol): -1908.0841865521
Atomization enthalpy at 298.15 K (kcal/mol): -1919.346718084
Atomization free energy at 298.15 K (kcal/mol): -1762.9733578111