Molecule SMILES: C1C2N1CC1=C2C=NO1
Rotational constants A, B, C (GHz): 4.17249, 1.5501, 1.23295
Dipole moment mu (Debye): 2.3768
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 959.2411
Zero-point vibrational energy (Hartree): 0.115838
Internal energy at 0 K (Hartree): -416.763311
Internal energy at 298.15 K (Hartree): -416.757179
Enthalpy at 298.15 K (Hartree): -416.756235
Free energy at 298.15 K (Hartree): -416.793771
Heat capacity at 298.15 K (cal/mol K): 24.684
Atomization energy at 0 K (kcal/mol): -1536.60638866
Atomization energy at 298.15 K (kcal/mol): -1546.0905596861
Atomization enthalpy at 298.15 K (kcal/mol): -1554.387483684
Atomization free energy at 298.15 K (kcal/mol): -1432.591124329