Molecule SMILES: c1[nH]nc(n1)N(=O)=O
Rotational constants A, B, C (GHz): 5.6456, 1.76332, 1.34365
Dipole moment mu (Debye): 6.6421
Isotropic polarizability alpha (Bohr^3): 51.63
HOMO energy (Hartree): -0.2917
LUMO energy (Hartree): -0.086
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 799.3183
Zero-point vibrational energy (Hartree): 0.062384
Internal energy at 0 K (Hartree): -446.705594
Internal energy at 298.15 K (Hartree): -446.699678
Enthalpy at 298.15 K (Hartree): -446.698733
Free energy at 298.15 K (Hartree): -446.73666
Heat capacity at 298.15 K (cal/mol K): 20.44
Atomization energy at 0 K (kcal/mol): -970.694927118
Atomization energy at 298.15 K (kcal/mol): -975.869366332
Atomization enthalpy at 298.15 K (kcal/mol): -981.201310305
Atomization free energy at 298.15 K (kcal/mol): -902.0567376799