Molecule SMILES: C1CC=C(CC=C1)C=O
Rotational constants A, B, C (GHz): 3.17141, 1.18737, 0.91088
Dipole moment mu (Debye): 3.501
Isotropic polarizability alpha (Bohr^3): 85.26
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1275.034
Zero-point vibrational energy (Hartree): 0.160284
Internal energy at 0 K (Hartree): -385.918629
Internal energy at 298.15 K (Hartree): -385.910378
Enthalpy at 298.15 K (Hartree): -385.909434
Free energy at 298.15 K (Hartree): -385.951774
Heat capacity at 298.15 K (cal/mol K): 31.369
Atomization energy at 0 K (kcal/mol): -1930.9355542961
Atomization energy at 298.15 K (kcal/mol): -1942.6454997451
Atomization enthalpy at 298.15 K (kcal/mol): -1953.314407763
Atomization free energy at 298.15 K (kcal/mol): -1802.4794419241