Molecule SMILES: CN=C1OC2CC1C2
Rotational constants A, B, C (GHz): 5.0377, 1.59869, 1.50437
Dipole moment mu (Debye): 2.5133
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 904.2151
Zero-point vibrational energy (Hartree): 0.143857
Internal energy at 0 K (Hartree): -363.850781
Internal energy at 298.15 K (Hartree): -363.843825
Enthalpy at 298.15 K (Hartree): -363.84288
Free energy at 298.15 K (Hartree): -363.882411
Heat capacity at 298.15 K (cal/mol K): 26.406
Atomization energy at 0 K (kcal/mol): -1643.604203268
Atomization energy at 298.15 K (kcal/mol): -1654.348412366
Atomization enthalpy at 298.15 K (kcal/mol): -1663.831328374
Atomization free energy at 298.15 K (kcal/mol): -1529.701907133