Molecule SMILES: COc1ccncc1O
Rotational constants A, B, C (GHz): 2.68376, 1.55688, 0.99153
Dipole moment mu (Debye): 4.5408
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1139.3513
Zero-point vibrational energy (Hartree): 0.125911
Internal energy at 0 K (Hartree): -437.936793
Internal energy at 298.15 K (Hartree): -437.928963
Enthalpy at 298.15 K (Hartree): -437.928019
Free energy at 298.15 K (Hartree): -437.969196
Heat capacity at 298.15 K (cal/mol K): 29.601
Atomization energy at 0 K (kcal/mol): -1657.3962235791
Atomization energy at 298.15 K (kcal/mol): -1666.703437067
Atomization enthalpy at 298.15 K (kcal/mol): -1675.59335707
Atomization free energy at 298.15 K (kcal/mol): -1547.9668115961