Molecule SMILES: c1cncc(c1CO)N
Rotational constants A, B, C (GHz): 2.54534, 1.47334, 0.94564
Dipole moment mu (Debye): 2.6351
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1188.5554
Zero-point vibrational energy (Hartree): 0.138401
Internal energy at 0 K (Hartree): -418.05834
Internal energy at 298.15 K (Hartree): -418.050177
Enthalpy at 298.15 K (Hartree): -418.049233
Free energy at 298.15 K (Hartree): -418.091026
Heat capacity at 298.15 K (cal/mol K): 31.202
Atomization energy at 0 K (kcal/mol): -1721.397121507
Atomization energy at 298.15 K (kcal/mol): -1731.3839272421
Atomization enthalpy at 298.15 K (kcal/mol): -1740.86684325
Atomization free energy at 298.15 K (kcal/mol): -1605.407730438