Molecule SMILES: CNc1cccc(c1)O
Rotational constants A, B, C (GHz): 3.61379, 1.10124, 0.85044
Dipole moment mu (Debye): 0.9347
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.1893
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1335.4778
Zero-point vibrational energy (Hartree): 0.149181
Internal energy at 0 K (Hartree): -402.013899
Internal energy at 298.15 K (Hartree): -402.005449
Enthalpy at 298.15 K (Hartree): -402.004504
Free energy at 298.15 K (Hartree): -402.046685
Heat capacity at 298.15 K (cal/mol K): 32.714
Atomization energy at 0 K (kcal/mol): -1842.114165382
Atomization energy at 298.15 K (kcal/mol): -1852.8100562871
Atomization enthalpy at 298.15 K (kcal/mol): -1862.885340791
Atomization free energy at 298.15 K (kcal/mol): -1719.8101512461