Molecule SMILES: N=C1OCC11CC2CN12
Rotational constants A, B, C (GHz): 3.07566, 1.57012, 1.29385
Dipole moment mu (Debye): 2.1603
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1000.8095
Zero-point vibrational energy (Hartree): 0.137378
Internal energy at 0 K (Hartree): -417.953356
Internal energy at 298.15 K (Hartree): -417.946055
Enthalpy at 298.15 K (Hartree): -417.945111
Free energy at 298.15 K (Hartree): -417.985125
Heat capacity at 298.15 K (cal/mol K): 28.486
Atomization energy at 0 K (kcal/mol): -1655.518716651
Atomization energy at 298.15 K (kcal/mol): -1666.046435144
Atomization enthalpy at 298.15 K (kcal/mol): -1675.529351152
Atomization free energy at 298.15 K (kcal/mol): -1538.953899829