Molecule SMILES: CC1COC2C=CCC12
Rotational constants A, B, C (GHz): 2.50162, 1.72618, 1.22257
Dipole moment mu (Debye): 1.6715
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1086.0806
Zero-point vibrational energy (Hartree): 0.185313
Internal energy at 0 K (Hartree): -387.113043
Internal energy at 298.15 K (Hartree): -387.105159
Enthalpy at 298.15 K (Hartree): -387.104215
Free energy at 298.15 K (Hartree): -387.145759
Heat capacity at 298.15 K (cal/mol K): 31.242
Atomization energy at 0 K (kcal/mol): -2052.5894691081
Atomization energy at 298.15 K (kcal/mol): -2066.306815848
Atomization enthalpy at 298.15 K (kcal/mol): -2078.161715876
Atomization free energy at 298.15 K (kcal/mol): -1910.493193603