Molecule SMILES: CCC1OC2(CC2)C=C1
Rotational constants A, B, C (GHz): 3.20743, 1.15393, 0.95619
Dipole moment mu (Debye): 1.2404
Isotropic polarizability alpha (Bohr^3): 86.79
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1321.2849
Zero-point vibrational energy (Hartree): 0.181697
Internal energy at 0 K (Hartree): -387.08756
Internal energy at 298.15 K (Hartree): -387.078667
Enthalpy at 298.15 K (Hartree): -387.077722
Free energy at 298.15 K (Hartree): -387.121473
Heat capacity at 298.15 K (cal/mol K): 34.23
Atomization energy at 0 K (kcal/mol): -2036.598657261
Atomization energy at 298.15 K (kcal/mol): -2049.68284742
Atomization enthalpy at 298.15 K (kcal/mol): -2061.537119939
Atomization free energy at 298.15 K (kcal/mol): -1895.253510029