Molecule SMILES: CC1(CO)CC=CC1
Rotational constants A, B, C (GHz): 3.14207, 1.63957, 1.48657
Dipole moment mu (Debye): 1.4729
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 966.8548
Zero-point vibrational energy (Hartree): 0.177192
Internal energy at 0 K (Hartree): -349.016731
Internal energy at 298.15 K (Hartree): -349.008427
Enthalpy at 298.15 K (Hartree): -349.007482
Free energy at 298.15 K (Hartree): -349.049049
Heat capacity at 298.15 K (cal/mol K): 32.105
Atomization energy at 0 K (kcal/mol): -1896.000873248
Atomization energy at 298.15 K (kcal/mol): -1908.565485955
Atomization enthalpy at 298.15 K (kcal/mol): -1919.827389978
Atomization free energy at 298.15 K (kcal/mol): -1762.7819675661