Molecule SMILES: Cc1c2c(nc[nH]2)no1
Rotational constants A, B, C (GHz): 3.59308, 1.62961, 1.12901
Dipole moment mu (Debye): 6.6435
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1002.6951
Zero-point vibrational energy (Hartree): 0.103023
Internal energy at 0 K (Hartree): -432.869501
Internal energy at 298.15 K (Hartree): -432.862325
Enthalpy at 298.15 K (Hartree): -432.861381
Free energy at 298.15 K (Hartree): -432.901577
Heat capacity at 298.15 K (cal/mol K): 26.491
Atomization energy at 0 K (kcal/mol): -1454.637398026
Atomization energy at 298.15 K (kcal/mol): -1462.577269403
Atomization enthalpy at 298.15 K (kcal/mol): -1470.281197396
Atomization free energy at 298.15 K (kcal/mol): -1358.013562206