Molecule SMILES: Cc1ccnc(c1N)C
Rotational constants A, B, C (GHz): 2.34456, 1.76335, 1.02015
Dipole moment mu (Debye): 3.1657
Isotropic polarizability alpha (Bohr^3): 87.38
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1171.6494
Zero-point vibrational energy (Hartree): 0.160609
Internal energy at 0 K (Hartree): -382.147012
Internal energy at 298.15 K (Hartree): -382.138288
Enthalpy at 298.15 K (Hartree): -382.137344
Free energy at 298.15 K (Hartree): -382.179775
Heat capacity at 298.15 K (cal/mol K): 33.769
Atomization energy at 0 K (kcal/mol): -1913.3728324041
Atomization energy at 298.15 K (kcal/mol): -1924.7853385871
Atomization enthalpy at 298.15 K (kcal/mol): -1935.454246605
Atomization free energy at 298.15 K (kcal/mol): -1784.316821428