Molecule SMILES: c1ccnc(c1)CO
Rotational constants A, B, C (GHz): 5.06177, 1.55077, 1.19592
Dipole moment mu (Debye): 0.774
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 958.73
Zero-point vibrational energy (Hartree): 0.121024
Internal energy at 0 K (Hartree): -362.716688
Internal energy at 298.15 K (Hartree): -362.70965
Enthalpy at 298.15 K (Hartree): -362.708705
Free energy at 298.15 K (Hartree): -362.748467
Heat capacity at 298.15 K (cal/mol K): 25.826
Atomization energy at 0 K (kcal/mol): -1559.802258845
Atomization energy at 298.15 K (kcal/mol): -1568.717906717
Atomization enthalpy at 298.15 K (kcal/mol): -1577.014830715
Atomization free energy at 298.15 K (kcal/mol): -1459.3644233231