Molecule SMILES: c1c(cnc(n1)N)O
Rotational constants A, B, C (GHz): 5.93603, 1.58713, 1.25325
Dipole moment mu (Debye): 1.5175
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.1755
Electronic spatial extent r2 (Bohr^2): 891.1245
Zero-point vibrational energy (Hartree): 0.097945
Internal energy at 0 K (Hartree): -394.840949
Internal energy at 298.15 K (Hartree): -394.834286
Enthalpy at 298.15 K (Hartree): -394.833342
Free energy at 298.15 K (Hartree): -394.871441
Heat capacity at 298.15 K (cal/mol K): 25.711
Atomization energy at 0 K (kcal/mol): -1340.568812006
Atomization energy at 298.15 K (kcal/mol): -1347.941415247
Atomization enthalpy at 298.15 K (kcal/mol): -1355.052974744
Atomization free energy at 298.15 K (kcal/mol): -1252.078120335