Molecule SMILES: CC1OC11CCC=C1C
Rotational constants A, B, C (GHz): 2.42016, 1.48095, 1.05345
Dipole moment mu (Debye): 1.7
Isotropic polarizability alpha (Bohr^3): 85.85
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1224.3836
Zero-point vibrational energy (Hartree): 0.181589
Internal energy at 0 K (Hartree): -387.103541
Internal energy at 298.15 K (Hartree): -387.094229
Enthalpy at 298.15 K (Hartree): -387.093285
Free energy at 298.15 K (Hartree): -387.138035
Heat capacity at 298.15 K (cal/mol K): 34.826
Atomization energy at 0 K (kcal/mol): -2046.6268785901
Atomization energy at 298.15 K (kcal/mol): -2059.448142478
Atomization enthalpy at 298.15 K (kcal/mol): -2071.303042506
Atomization free energy at 298.15 K (kcal/mol): -1905.646314087