Molecule SMILES: C1C2N1CC1=C2N=CO1
Rotational constants A, B, C (GHz): 4.12033, 1.60052, 1.25999
Dipole moment mu (Debye): 1.4252
Isotropic polarizability alpha (Bohr^3): 70.0
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 945.0394
Zero-point vibrational energy (Hartree): 0.116264
Internal energy at 0 K (Hartree): -416.796599
Internal energy at 298.15 K (Hartree): -416.790495
Enthalpy at 298.15 K (Hartree): -416.78955
Free energy at 298.15 K (Hartree): -416.827029
Heat capacity at 298.15 K (cal/mol K): 24.518
Atomization energy at 0 K (kcal/mol): -1557.4949082521
Atomization energy at 298.15 K (kcal/mol): -1566.9966495301
Atomization enthalpy at 298.15 K (kcal/mol): -1575.292946019
Atomization free energy at 298.15 K (kcal/mol): -1453.460818651