Molecule SMILES: Cc1ccc(nc1)O
Rotational constants A, B, C (GHz): 5.67159, 1.51551, 1.20487
Dipole moment mu (Debye): 1.4125
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 964.1057
Zero-point vibrational energy (Hartree): 0.120867
Internal energy at 0 K (Hartree): -362.742487
Internal energy at 298.15 K (Hartree): -362.735518
Enthalpy at 298.15 K (Hartree): -362.734574
Free energy at 298.15 K (Hartree): -362.773798
Heat capacity at 298.15 K (cal/mol K): 26.29
Atomization energy at 0 K (kcal/mol): -1575.991363536
Atomization energy at 298.15 K (kcal/mol): -1584.9503095291
Atomization enthalpy at 298.15 K (kcal/mol): -1593.247861036
Atomization free energy at 298.15 K (kcal/mol): -1475.259853802