Molecule SMILES: CC1OCC(=C1)C1CC1
Rotational constants A, B, C (GHz): 4.32884, 0.92145, 0.85137
Dipole moment mu (Debye): 1.8188
Isotropic polarizability alpha (Bohr^3): 87.68
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1447.1692
Zero-point vibrational energy (Hartree): 0.182555
Internal energy at 0 K (Hartree): -387.087572
Internal energy at 298.15 K (Hartree): -387.078605
Enthalpy at 298.15 K (Hartree): -387.077661
Free energy at 298.15 K (Hartree): -387.121942
Heat capacity at 298.15 K (cal/mol K): 33.631
Atomization energy at 0 K (kcal/mol): -2036.6061873691
Atomization energy at 298.15 K (kcal/mol): -2049.643941862
Atomization enthalpy at 298.15 K (kcal/mol): -2061.49884189
Atomization free energy at 298.15 K (kcal/mol): -1895.54781175