Molecule SMILES: c1c[nH]ncc1=NO
Rotational constants A, B, C (GHz): 5.1736, 1.61298, 1.22962
Dipole moment mu (Debye): 2.8286
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.1864
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.1575
Electronic spatial extent r2 (Bohr^2): 900.2248
Zero-point vibrational energy (Hartree): 0.097542
Internal energy at 0 K (Hartree): -394.740014
Internal energy at 298.15 K (Hartree): -394.733273
Enthalpy at 298.15 K (Hartree): -394.732329
Free energy at 298.15 K (Hartree): -394.770823
Heat capacity at 298.15 K (cal/mol K): 25.456
Atomization energy at 0 K (kcal/mol): -1277.231191091
Atomization energy at 298.15 K (kcal/mol): -1284.55484863
Atomization enthalpy at 298.15 K (kcal/mol): -1291.666408127
Atomization free energy at 298.15 K (kcal/mol): -1188.939419773