Molecule SMILES: Cc1ccncc1OC
Rotational constants A, B, C (GHz): 2.49538, 1.59251, 0.98407
Dipole moment mu (Debye): 2.2105
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1188.8342
Zero-point vibrational energy (Hartree): 0.148791
Internal energy at 0 K (Hartree): -402.006514
Internal energy at 298.15 K (Hartree): -401.998103
Enthalpy at 298.15 K (Hartree): -401.997159
Free energy at 298.15 K (Hartree): -402.039635
Heat capacity at 298.15 K (cal/mol K): 31.203
Atomization energy at 0 K (kcal/mol): -1837.480011417
Atomization energy at 298.15 K (kcal/mol): -1848.2003751731
Atomization enthalpy at 298.15 K (kcal/mol): -1858.276287186
Atomization free energy at 298.15 K (kcal/mol): -1715.386212796