Molecule SMILES: CC1CC(C)=C(C1)C=O
Rotational constants A, B, C (GHz): 2.23353, 1.26887, 0.83834
Dipole moment mu (Debye): 3.7954
Isotropic polarizability alpha (Bohr^3): 89.15
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1405.8376
Zero-point vibrational energy (Hartree): 0.181568
Internal energy at 0 K (Hartree): -387.137113
Internal energy at 298.15 K (Hartree): -387.127604
Enthalpy at 298.15 K (Hartree): -387.12666
Free energy at 298.15 K (Hartree): -387.17141
Heat capacity at 298.15 K (cal/mol K): 35.227
Atomization energy at 0 K (kcal/mol): -2067.6936107381
Atomization energy at 298.15 K (kcal/mol): -2080.3912553531
Atomization enthalpy at 298.15 K (kcal/mol): -2092.246155381
Atomization free energy at 298.15 K (kcal/mol): -1926.5894269621