Molecule SMILES: c1c(n[nH]n1)N(=O)=O
Rotational constants A, B, C (GHz): 5.66261, 1.71065, 1.31377
Dipole moment mu (Debye): 3.906
Isotropic polarizability alpha (Bohr^3): 51.9
HOMO energy (Hartree): -0.3011
LUMO energy (Hartree): -0.0935
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 810.3158
Zero-point vibrational energy (Hartree): 0.062545
Internal energy at 0 K (Hartree): -446.688362
Internal energy at 298.15 K (Hartree): -446.682482
Enthalpy at 298.15 K (Hartree): -446.681538
Free energy at 298.15 K (Hartree): -446.719094
Heat capacity at 298.15 K (cal/mol K): 20.4
Atomization energy at 0 K (kcal/mol): -959.88169203
Atomization energy at 298.15 K (kcal/mol): -965.078721568
Atomization enthalpy at 298.15 K (kcal/mol): -970.41129305
Atomization free energy at 298.15 K (kcal/mol): -891.033914586