Molecule SMILES: c1c2cn[nH]c2[nH]c1O
Rotational constants A, B, C (GHz): 5.40122, 1.25279, 1.01693
Dipole moment mu (Debye): 3.5276
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.1813
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1069.5309
Zero-point vibrational energy (Hartree): 0.103553
Internal energy at 0 K (Hartree): -432.885702
Internal energy at 298.15 K (Hartree): -432.878053
Enthalpy at 298.15 K (Hartree): -432.877108
Free energy at 298.15 K (Hartree): -432.917938
Heat capacity at 298.15 K (cal/mol K): 28.327
Atomization energy at 0 K (kcal/mol): -1464.803671335
Atomization energy at 298.15 K (kcal/mol): -1472.446730955
Atomization enthalpy at 298.15 K (kcal/mol): -1480.150031439
Atomization free energy at 298.15 K (kcal/mol): -1368.280236955