Molecule SMILES: C1OC11CN2CC2C=C1
Rotational constants A, B, C (GHz): 3.3374, 1.4773, 1.25222
Dipole moment mu (Debye): 2.0809
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1030.0015
Zero-point vibrational energy (Hartree): 0.149234
Internal energy at 0 K (Hartree): -401.906843
Internal energy at 298.15 K (Hartree): -401.899655
Enthalpy at 298.15 K (Hartree): -401.89871
Free energy at 298.15 K (Hartree): -401.938266
Heat capacity at 298.15 K (cal/mol K): 29.137
Atomization energy at 0 K (kcal/mol): -1774.935561878
Atomization energy at 298.15 K (kcal/mol): -1786.423369141
Atomization enthalpy at 298.15 K (kcal/mol): -1796.498653645
Atomization free energy at 298.15 K (kcal/mol): -1651.7762529751