Molecule SMILES: c1cc(c(nc1)O)N
Rotational constants A, B, C (GHz): 3.38066, 2.35115, 1.3885
Dipole moment mu (Debye): 1.825
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 831.6933
Zero-point vibrational energy (Hartree): 0.110253
Internal energy at 0 K (Hartree): -378.793199
Internal energy at 298.15 K (Hartree): -378.786618
Enthalpy at 298.15 K (Hartree): -378.785674
Free energy at 298.15 K (Hartree): -378.823518
Heat capacity at 298.15 K (cal/mol K): 26.156
Atomization energy at 0 K (kcal/mol): -1459.2094286
Atomization energy at 298.15 K (kcal/mol): -1467.522667832
Atomization enthalpy at 298.15 K (kcal/mol): -1475.227223334
Atomization free energy at 298.15 K (kcal/mol): -1364.232803905