Molecule SMILES: c1c2c(c(no2)N)on1
Rotational constants A, B, C (GHz): 3.53628, 1.67799, 1.13933
Dipole moment mu (Debye): 1.7778
Isotropic polarizability alpha (Bohr^3): 62.82
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 953.9378
Zero-point vibrational energy (Hartree): 0.079772
Internal energy at 0 K (Hartree): -468.747542
Internal energy at 298.15 K (Hartree): -468.741145
Enthalpy at 298.15 K (Hartree): -468.740201
Free energy at 298.15 K (Hartree): -468.778259
Heat capacity at 298.15 K (cal/mol K): 24.786
Atomization energy at 0 K (kcal/mol): -1241.773795046
Atomization energy at 298.15 K (kcal/mol): -1248.424762937
Atomization enthalpy at 298.15 K (kcal/mol): -1254.94269892
Atomization free energy at 298.15 K (kcal/mol): -1157.412112595