Molecule SMILES: CNc1ccc([nH]1)O
Rotational constants A, B, C (GHz): 5.11021, 1.30915, 1.11628
Dipole moment mu (Debye): 0.2139
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.1711
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1061.0461
Zero-point vibrational energy (Hartree): 0.131271
Internal energy at 0 K (Hartree): -379.940044
Internal energy at 298.15 K (Hartree): -379.931832
Enthalpy at 298.15 K (Hartree): -379.930888
Free energy at 298.15 K (Hartree): -379.973028
Heat capacity at 298.15 K (cal/mol K): 30.04
Atomization energy at 0 K (kcal/mol): -1551.013367791
Atomization energy at 298.15 K (kcal/mol): -1560.080245332
Atomization enthalpy at 298.15 K (kcal/mol): -1568.970792844
Atomization free energy at 298.15 K (kcal/mol): -1444.338092809