Molecule SMILES: c1c(c(no1)N)N(=O)=O
Rotational constants A, B, C (GHz): 2.89796, 1.61205, 1.03662
Dipole moment mu (Debye): 1.351
Isotropic polarizability alpha (Bohr^3): 61.49
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0937
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1021.3011
Zero-point vibrational energy (Hartree): 0.077825
Internal energy at 0 K (Hartree): -505.852703
Internal energy at 298.15 K (Hartree): -505.845468
Enthalpy at 298.15 K (Hartree): -505.844524
Free energy at 298.15 K (Hartree): -505.884661
Heat capacity at 298.15 K (cal/mol K): 26.647
Atomization energy at 0 K (kcal/mol): -1171.087416232
Atomization energy at 298.15 K (kcal/mol): -1177.211904072
Atomization enthalpy at 298.15 K (kcal/mol): -1183.729840055
Atomization free energy at 298.15 K (kcal/mol): -1087.248448778