Molecule SMILES: Cn1ccc(c1N)O
Rotational constants A, B, C (GHz): 3.3786, 2.02138, 1.2833
Dipole moment mu (Debye): 0.4295
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.1757
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 920.701
Zero-point vibrational energy (Hartree): 0.130842
Internal energy at 0 K (Hartree): -379.942715
Internal energy at 298.15 K (Hartree): -379.934129
Enthalpy at 298.15 K (Hartree): -379.933185
Free energy at 298.15 K (Hartree): -379.975782
Heat capacity at 298.15 K (cal/mol K): 30.763
Atomization energy at 0 K (kcal/mol): -1552.68944433
Atomization energy at 298.15 K (kcal/mol): -1561.521633505
Atomization enthalpy at 298.15 K (kcal/mol): -1570.412181017
Atomization free energy at 298.15 K (kcal/mol): -1446.066252595