Molecule SMILES: c1cncncc1=NO
Rotational constants A, B, C (GHz): 3.51586, 1.33788, 1.02273
Dipole moment mu (Debye): 1.7906
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0756
HOMO-LUMO gap (Hartree): 0.152
Electronic spatial extent r2 (Bohr^2): 1093.8596
Zero-point vibrational energy (Hartree): 0.102068
Internal energy at 0 K (Hartree): -432.826591
Internal energy at 298.15 K (Hartree): -432.819215
Enthalpy at 298.15 K (Hartree): -432.818271
Free energy at 298.15 K (Hartree): -432.858531
Heat capacity at 298.15 K (cal/mol K): 27.774
Atomization energy at 0 K (kcal/mol): -1427.710986836
Atomization energy at 298.15 K (kcal/mol): -1435.525356413
Atomization enthalpy at 298.15 K (kcal/mol): -1443.229284406
Atomization free energy at 298.15 K (kcal/mol): -1331.001809792