Molecule SMILES: Cc1cc(nc(c1)O)C
Rotational constants A, B, C (GHz): 1.94265, 1.73621, 0.92732
Dipole moment mu (Debye): 1.401
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1256.2171
Zero-point vibrational energy (Hartree): 0.147925
Internal energy at 0 K (Hartree): -402.041132
Internal energy at 298.15 K (Hartree): -402.032263
Enthalpy at 298.15 K (Hartree): -402.031318
Free energy at 298.15 K (Hartree): -402.076045
Heat capacity at 298.15 K (cal/mol K): 32.482
Atomization energy at 0 K (kcal/mol): -1859.2031179791
Atomization energy at 298.15 K (kcal/mol): -1869.636082613
Atomization enthalpy at 298.15 K (kcal/mol): -1879.711367117
Atomization free energy at 298.15 K (kcal/mol): -1738.2338154861