Molecule SMILES: Cc1cnc(cn1)O
Rotational constants A, B, C (GHz): 5.84594, 1.56079, 1.24134
Dipole moment mu (Debye): 1.2359
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 928.1787
Zero-point vibrational energy (Hartree): 0.108769
Internal energy at 0 K (Hartree): -378.787945
Internal energy at 298.15 K (Hartree): -378.781086
Enthalpy at 298.15 K (Hartree): -378.780142
Free energy at 298.15 K (Hartree): -378.819185
Heat capacity at 298.15 K (cal/mol K): 25.468
Atomization energy at 0 K (kcal/mol): -1455.912496314
Atomization energy at 298.15 K (kcal/mol): -1464.0512880441
Atomization enthalpy at 298.15 K (kcal/mol): -1471.755843546
Atomization free energy at 298.15 K (kcal/mol): -1361.513807408