Molecule SMILES: c1c2c(nc[nH]2)oc1N
Rotational constants A, B, C (GHz): 5.33454, 1.32004, 1.05949
Dipole moment mu (Debye): 4.1048
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.1716
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1048.2162
Zero-point vibrational energy (Hartree): 0.104419
Internal energy at 0 K (Hartree): -432.901322
Internal energy at 298.15 K (Hartree): -432.894319
Enthalpy at 298.15 K (Hartree): -432.893375
Free energy at 298.15 K (Hartree): -432.932518
Heat capacity at 298.15 K (cal/mol K): 27.215
Atomization energy at 0 K (kcal/mol): -1474.605361915
Atomization energy at 298.15 K (kcal/mol): -1482.653792349
Atomization enthalpy at 298.15 K (kcal/mol): -1490.357720342
Atomization free energy at 298.15 K (kcal/mol): -1377.429318175