Molecule SMILES: CC1OC2CC(C2)C=C1
Rotational constants A, B, C (GHz): 2.90481, 1.54943, 1.23645
Dipole moment mu (Debye): 1.0948
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1097.0317
Zero-point vibrational energy (Hartree): 0.184143
Internal energy at 0 K (Hartree): -387.077922
Internal energy at 298.15 K (Hartree): -387.070047
Enthalpy at 298.15 K (Hartree): -387.069103
Free energy at 298.15 K (Hartree): -387.109915
Heat capacity at 298.15 K (cal/mol K): 32.13
Atomization energy at 0 K (kcal/mol): -2030.5507255191
Atomization energy at 298.15 K (kcal/mol): -2044.27371984
Atomization enthalpy at 298.15 K (kcal/mol): -2056.128619868
Atomization free energy at 298.15 K (kcal/mol): -1888.000761007