Molecule SMILES: c1nncnn1
Rotational constants A, B, C (GHz): 6.85315, 6.3438, 3.29432
Dipole moment mu (Debye): 0.0004
Isotropic polarizability alpha (Bohr^3): 41.23
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.1121
HOMO-LUMO gap (Hartree): 0.1355
Electronic spatial extent r2 (Bohr^2): 369.6437
Zero-point vibrational energy (Hartree): 0.051463
Internal energy at 0 K (Hartree): -296.285473
Internal energy at 298.15 K (Hartree): -296.281268
Enthalpy at 298.15 K (Hartree): -296.280324
Free energy at 298.15 K (Hartree): -296.312924
Heat capacity at 298.15 K (cal/mol K): 14.117
Atomization energy at 0 K (kcal/mol): -788.113025951
Atomization energy at 298.15 K (kcal/mol): -792.584027576
Atomization enthalpy at 298.15 K (kcal/mol): -796.731862066
Atomization free energy at 298.15 K (kcal/mol): -735.972675632