Molecule SMILES: C1CC2(C1)C1OC2C=C1
Rotational constants A, B, C (GHz): 3.45192, 1.52144, 1.34396
Dipole moment mu (Debye): 1.8549
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1011.6814
Zero-point vibrational energy (Hartree): 0.160364
Internal energy at 0 K (Hartree): -385.826183
Internal energy at 298.15 K (Hartree): -385.819056
Enthalpy at 298.15 K (Hartree): -385.818112
Free energy at 298.15 K (Hartree): -385.857628
Heat capacity at 298.15 K (cal/mol K): 29.32
Atomization energy at 0 K (kcal/mol): -1872.9248572821
Atomization energy at 298.15 K (kcal/mol): -1885.3401228471
Atomization enthalpy at 298.15 K (kcal/mol): -1896.009030865
Atomization free energy at 298.15 K (kcal/mol): -1743.40197961