Molecule SMILES: Cc1cc(ncc1C)O
Rotational constants A, B, C (GHz): 3.04999, 1.33655, 0.94009
Dipole moment mu (Debye): 1.7732
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1232.1726
Zero-point vibrational energy (Hartree): 0.148677
Internal energy at 0 K (Hartree): -402.036825
Internal energy at 298.15 K (Hartree): -402.028429
Enthalpy at 298.15 K (Hartree): -402.027485
Free energy at 298.15 K (Hartree): -402.069504
Heat capacity at 298.15 K (cal/mol K): 32.127
Atomization energy at 0 K (kcal/mol): -1856.500436716
Atomization energy at 298.15 K (kcal/mol): -1867.2302131071
Atomization enthalpy at 298.15 K (kcal/mol): -1877.30612512
Atomization free energy at 298.15 K (kcal/mol): -1734.129279117