Molecule SMILES: CCN1C=COC1=N
Rotational constants A, B, C (GHz): 3.50457, 1.90005, 1.35708
Dipole moment mu (Debye): 3.0509
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.1882
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 914.2726
Zero-point vibrational energy (Hartree): 0.131212
Internal energy at 0 K (Hartree): -379.946247
Internal energy at 298.15 K (Hartree): -379.938572
Enthalpy at 298.15 K (Hartree): -379.937628
Free energy at 298.15 K (Hartree): -379.978956
Heat capacity at 298.15 K (cal/mol K): 28.13
Atomization energy at 0 K (kcal/mol): -1554.9058061181
Atomization energy at 298.15 K (kcal/mol): -1564.3096559921
Atomization enthalpy at 298.15 K (kcal/mol): -1573.200203504
Atomization free energy at 298.15 K (kcal/mol): -1448.057966161