Molecule SMILES: CN=C1OC2(CC2)C=C1
Rotational constants A, B, C (GHz): 4.86883, 1.03665, 0.92248
Dipole moment mu (Debye): 3.4884
Isotropic polarizability alpha (Bohr^3): 87.8
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1305.8077
Zero-point vibrational energy (Hartree): 0.147241
Internal energy at 0 K (Hartree): -401.951841
Internal energy at 298.15 K (Hartree): -401.943533
Enthalpy at 298.15 K (Hartree): -401.942589
Free energy at 298.15 K (Hartree): -401.984853
Heat capacity at 298.15 K (cal/mol K): 31.448
Atomization energy at 0 K (kcal/mol): -1803.17221186
Atomization energy at 298.15 K (kcal/mol): -1813.957209043
Atomization enthalpy at 298.15 K (kcal/mol): -1824.033121056
Atomization free energy at 298.15 K (kcal/mol): -1681.010014758