Molecule SMILES: CC1OCC2(CC2)C=C1
Rotational constants A, B, C (GHz): 3.73934, 1.15658, 1.01988
Dipole moment mu (Debye): 1.0639
Isotropic polarizability alpha (Bohr^3): 86.86
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1258.9527
Zero-point vibrational energy (Hartree): 0.183181
Internal energy at 0 K (Hartree): -387.089386
Internal energy at 298.15 K (Hartree): -387.080974
Enthalpy at 298.15 K (Hartree): -387.08003
Free energy at 298.15 K (Hartree): -387.122163
Heat capacity at 298.15 K (cal/mol K): 33.41
Atomization energy at 0 K (kcal/mol): -2037.744488695
Atomization energy at 298.15 K (kcal/mol): -2051.1305106831
Atomization enthalpy at 298.15 K (kcal/mol): -2062.985410711
Atomization free energy at 298.15 K (kcal/mol): -1895.686491239