Molecule SMILES: c1ccnc(c1)O
Rotational constants A, B, C (GHz): 5.84962, 2.77344, 1.88142
Dipole moment mu (Debye): 1.0777
Isotropic polarizability alpha (Bohr^3): 58.38
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 627.5405
Zero-point vibrational energy (Hartree): 0.093502
Internal energy at 0 K (Hartree): -323.448833
Internal energy at 298.15 K (Hartree): -323.443647
Enthalpy at 298.15 K (Hartree): -323.442703
Free energy at 298.15 K (Hartree): -323.47761
Heat capacity at 298.15 K (cal/mol K): 20.211
Atomization energy at 0 K (kcal/mol): -1295.911506512
Atomization energy at 298.15 K (kcal/mol): -1303.323015311
Atomization enthalpy at 298.15 K (kcal/mol): -1309.842206312
Atomization free energy at 298.15 K (kcal/mol): -1216.087969149