Molecule SMILES: c1c(c2c([nH]1)cno2)N
Rotational constants A, B, C (GHz): 3.29711, 1.69042, 1.11912
Dipole moment mu (Debye): 4.7156
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.192
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 996.2548
Zero-point vibrational energy (Hartree): 0.103618
Internal energy at 0 K (Hartree): -432.856717
Internal energy at 298.15 K (Hartree): -432.849326
Enthalpy at 298.15 K (Hartree): -432.848382
Free energy at 298.15 K (Hartree): -432.888514
Heat capacity at 298.15 K (cal/mol K): 27.792
Atomization energy at 0 K (kcal/mol): -1446.61532297
Atomization energy at 298.15 K (kcal/mol): -1454.4202799121
Atomization enthalpy at 298.15 K (kcal/mol): -1462.124207905
Atomization free energy at 298.15 K (kcal/mol): -1349.816412139