Molecule SMILES: c1c(cncc1O)N
Rotational constants A, B, C (GHz): 3.86365, 1.84999, 1.25242
Dipole moment mu (Debye): 4.3372
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 902.5925
Zero-point vibrational energy (Hartree): 0.109579
Internal energy at 0 K (Hartree): -378.778292
Internal energy at 298.15 K (Hartree): -378.771515
Enthalpy at 298.15 K (Hartree): -378.770571
Free energy at 298.15 K (Hartree): -378.80882
Heat capacity at 298.15 K (cal/mol K): 26.68
Atomization energy at 0 K (kcal/mol): -1449.855151937
Atomization energy at 298.15 K (kcal/mol): -1458.045399405
Atomization enthalpy at 298.15 K (kcal/mol): -1465.749954907
Atomization free energy at 298.15 K (kcal/mol): -1355.009676623