Molecule SMILES: c1ncnnn1
Rotational constants A, B, C (GHz): 6.76114, 6.45723, 3.30285
Dipole moment mu (Debye): 2.5272
Isotropic polarizability alpha (Bohr^3): 40.74
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.1005
HOMO-LUMO gap (Hartree): 0.1627
Electronic spatial extent r2 (Bohr^2): 369.079
Zero-point vibrational energy (Hartree): 0.051491
Internal energy at 0 K (Hartree): -296.296482
Internal energy at 298.15 K (Hartree): -296.292265
Enthalpy at 298.15 K (Hartree): -296.291321
Free energy at 298.15 K (Hartree): -296.323929
Heat capacity at 298.15 K (cal/mol K): 14.143
Atomization energy at 0 K (kcal/mol): -795.021272532
Atomization energy at 298.15 K (kcal/mol): -799.484744049
Atomization enthalpy at 298.15 K (kcal/mol): -803.632578539
Atomization free energy at 298.15 K (kcal/mol): -742.878412177