Molecule SMILES: Cn1ccnc1OC
Rotational constants A, B, C (GHz): 3.40788, 2.03593, 1.29534
Dipole moment mu (Debye): 2.4227
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.1974
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 927.8295
Zero-point vibrational energy (Hartree): 0.13145
Internal energy at 0 K (Hartree): -379.953566
Internal energy at 298.15 K (Hartree): -379.945471
Enthalpy at 298.15 K (Hartree): -379.944526
Free energy at 298.15 K (Hartree): -379.986762
Heat capacity at 298.15 K (cal/mol K): 28.072
Atomization energy at 0 K (kcal/mol): -1559.4985444891
Atomization energy at 298.15 K (kcal/mol): -1568.6388405831
Atomization enthalpy at 298.15 K (kcal/mol): -1577.528760586
Atomization free energy at 298.15 K (kcal/mol): -1452.956301415