Molecule SMILES: Cc1c2c([nH]cn2)no1
Rotational constants A, B, C (GHz): 3.51761, 1.65779, 1.13473
Dipole moment mu (Debye): 2.2697
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 998.5593
Zero-point vibrational energy (Hartree): 0.103206
Internal energy at 0 K (Hartree): -432.873859
Internal energy at 298.15 K (Hartree): -432.866825
Enthalpy at 298.15 K (Hartree): -432.865881
Free energy at 298.15 K (Hartree): -432.905534
Heat capacity at 298.15 K (cal/mol K): 26.365
Atomization energy at 0 K (kcal/mol): -1457.372082248
Atomization energy at 298.15 K (kcal/mol): -1465.401059903
Atomization enthalpy at 298.15 K (kcal/mol): -1473.104987896
Atomization free energy at 298.15 K (kcal/mol): -1360.496615319