Molecule SMILES: c1c(c(on1)N)N(=O)=O
Rotational constants A, B, C (GHz): 2.93941, 1.61736, 1.0433
Dipole moment mu (Debye): 3.4115
Isotropic polarizability alpha (Bohr^3): 63.11
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0755
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 1015.1939
Zero-point vibrational energy (Hartree): 0.077315
Internal energy at 0 K (Hartree): -505.863067
Internal energy at 298.15 K (Hartree): -505.855543
Enthalpy at 298.15 K (Hartree): -505.854599
Free energy at 298.15 K (Hartree): -505.895502
Heat capacity at 298.15 K (cal/mol K): 26.901
Atomization energy at 0 K (kcal/mol): -1177.590919508
Atomization energy at 298.15 K (kcal/mol): -1183.534057247
Atomization enthalpy at 298.15 K (kcal/mol): -1190.05199323
Atomization free energy at 298.15 K (kcal/mol): -1094.051273847