Molecule SMILES: Cc1ccnc(c1C)O
Rotational constants A, B, C (GHz): 2.32659, 1.78842, 1.02393
Dipole moment mu (Debye): 1.4766
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1145.4907
Zero-point vibrational energy (Hartree): 0.148559
Internal energy at 0 K (Hartree): -402.036507
Internal energy at 298.15 K (Hartree): -402.027951
Enthalpy at 298.15 K (Hartree): -402.027007
Free energy at 298.15 K (Hartree): -402.069677
Heat capacity at 298.15 K (cal/mol K): 32.172
Atomization energy at 0 K (kcal/mol): -1856.300888854
Atomization energy at 298.15 K (kcal/mol): -1866.930263805
Atomization enthalpy at 298.15 K (kcal/mol): -1877.0061758181
Atomization free energy at 298.15 K (kcal/mol): -1734.2378381741