Molecule SMILES: O=CC1CC11OCC=C1
Rotational constants A, B, C (GHz): 3.30038, 1.14218, 1.03926
Dipole moment mu (Debye): 4.05
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1190.5733
Zero-point vibrational energy (Hartree): 0.134893
Internal energy at 0 K (Hartree): -421.822922
Internal energy at 298.15 K (Hartree): -421.814867
Enthalpy at 298.15 K (Hartree): -421.813922
Free energy at 298.15 K (Hartree): -421.856066
Heat capacity at 298.15 K (cal/mol K): 30.097
Atomization energy at 0 K (kcal/mol): -1734.5453175841
Atomization energy at 298.15 K (kcal/mol): -1744.6005218001
Atomization enthalpy at 298.15 K (kcal/mol): -1754.082810299
Atomization free energy at 298.15 K (kcal/mol): -1619.203515803