Molecule SMILES: Cc1ncnnn1
Rotational constants A, B, C (GHz): 6.30421, 2.81737, 1.97085
Dipole moment mu (Debye): 3.0693
Isotropic polarizability alpha (Bohr^3): 53.18
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.092
HOMO-LUMO gap (Hartree): 0.1613
Electronic spatial extent r2 (Bohr^2): 607.568
Zero-point vibrational energy (Hartree): 0.078692
Internal energy at 0 K (Hartree): -335.598739
Internal energy at 298.15 K (Hartree): -335.592751
Enthalpy at 298.15 K (Hartree): -335.591807
Free energy at 298.15 K (Hartree): -335.629295
Heat capacity at 298.15 K (cal/mol K): 20.236
Atomization energy at 0 K (kcal/mol): -1080.499589483
Atomization energy at 298.15 K (kcal/mol): -1086.518028302
Atomization enthalpy at 298.15 K (kcal/mol): -1092.444223298
Atomization free energy at 298.15 K (kcal/mol): -1007.809574432