Molecule SMILES: CNc1ccccc1O
Rotational constants A, B, C (GHz): 2.57223, 1.51385, 0.96137
Dipole moment mu (Debye): 1.3264
Isotropic polarizability alpha (Bohr^3): 85.12
HOMO energy (Hartree): -0.1807
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1206.0307
Zero-point vibrational energy (Hartree): 0.149315
Internal energy at 0 K (Hartree): -402.012857
Internal energy at 298.15 K (Hartree): -402.004434
Enthalpy at 298.15 K (Hartree): -402.00349
Free energy at 298.15 K (Hartree): -402.045559
Heat capacity at 298.15 K (cal/mol K): 32.61
Atomization energy at 0 K (kcal/mol): -1841.460301004
Atomization energy at 298.15 K (kcal/mol): -1852.1731346521
Atomization enthalpy at 298.15 K (kcal/mol): -1862.249046665
Atomization free energy at 298.15 K (kcal/mol): -1719.1035761121