Molecule SMILES: c1c(cncn1)N(=O)=O
Rotational constants A, B, C (GHz): 4.1544, 1.32169, 1.00269
Dipole moment mu (Debye): 1.8037
Isotropic polarizability alpha (Bohr^3): 65.12
HOMO energy (Hartree): -0.2824
LUMO energy (Hartree): -0.11
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1054.7091
Zero-point vibrational energy (Hartree): 0.079473
Internal energy at 0 K (Hartree): -468.768245
Internal energy at 298.15 K (Hartree): -468.761618
Enthalpy at 298.15 K (Hartree): -468.760674
Free energy at 298.15 K (Hartree): -468.800134
Heat capacity at 298.15 K (cal/mol K): 23.76
Atomization energy at 0 K (kcal/mol): -1254.765113873
Atomization energy at 298.15 K (kcal/mol): -1261.271754694
Atomization enthalpy at 298.15 K (kcal/mol): -1267.789690677
Atomization free energy at 298.15 K (kcal/mol): -1171.13887197