Molecule SMILES: CNc1ccno1
Rotational constants A, B, C (GHz): 7.61804, 2.08998, 1.66417
Dipole moment mu (Debye): 3.9931
Isotropic polarizability alpha (Bohr^3): 57.3
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 718.8532
Zero-point vibrational energy (Hartree): 0.102917
Internal energy at 0 K (Hartree): -340.625366
Internal energy at 298.15 K (Hartree): -340.61887
Enthalpy at 298.15 K (Hartree): -340.617926
Free energy at 298.15 K (Hartree): -340.655883
Heat capacity at 298.15 K (cal/mol K): 23.074
Atomization energy at 0 K (kcal/mol): -1257.740761551
Atomization energy at 298.15 K (kcal/mol): -1265.218158795
Atomization enthalpy at 298.15 K (kcal/mol): -1272.330345801
Atomization free energy at 298.15 K (kcal/mol): -1172.015502043