Molecule SMILES: c1nc(no1)N
Rotational constants A, B, C (GHz): 9.79231, 3.875, 2.78226
Dipole moment mu (Debye): 1.8006
Isotropic polarizability alpha (Bohr^3): 39.9
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 430.7491
Zero-point vibrational energy (Hartree): 0.06371
Internal energy at 0 K (Hartree): -317.409527
Internal energy at 298.15 K (Hartree): -317.404846
Enthalpy at 298.15 K (Hartree): -317.403902
Free energy at 298.15 K (Hartree): -317.437319
Heat capacity at 298.15 K (cal/mol K): 16.859
Atomization energy at 0 K (kcal/mol): -877.886346018
Atomization energy at 298.15 K (kcal/mol): -882.947206103
Atomization enthalpy at 298.15 K (kcal/mol): -887.688036598
Atomization free energy at 298.15 K (kcal/mol): -819.326578629