Molecule SMILES: c1c[nH]nc1N(=O)=O
Rotational constants A, B, C (GHz): 5.49819, 1.71123, 1.30505
Dipole moment mu (Debye): 6.275
Isotropic polarizability alpha (Bohr^3): 56.08
HOMO energy (Hartree): -0.2825
LUMO energy (Hartree): -0.0766
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 830.7642
Zero-point vibrational energy (Hartree): 0.074109
Internal energy at 0 K (Hartree): -430.6521
Internal energy at 298.15 K (Hartree): -430.64606
Enthalpy at 298.15 K (Hartree): -430.645116
Free energy at 298.15 K (Hartree): -430.682885
Heat capacity at 298.15 K (cal/mol K): 21.646
Atomization energy at 0 K (kcal/mol): -1085.731132016
Atomization energy at 298.15 K (kcal/mol): -1091.716940367
Atomization enthalpy at 298.15 K (kcal/mol): -1097.642507854
Atomization free energy at 298.15 K (kcal/mol): -1010.539238582