Molecule SMILES: c1noc2n1nnn2
Rotational constants A, B, C (GHz): 5.94902, 2.40366, 1.71195
Dipole moment mu (Debye): 3.9151
Isotropic polarizability alpha (Bohr^3): 49.11
HOMO energy (Hartree): -0.3049
LUMO energy (Hartree): -0.0761
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 641.6143
Zero-point vibrational energy (Hartree): 0.050892
Internal energy at 0 K (Hartree): -425.619995
Internal energy at 298.15 K (Hartree): -425.615165
Enthalpy at 298.15 K (Hartree): -425.614221
Free energy at 298.15 K (Hartree): -425.648984
Heat capacity at 298.15 K (cal/mol K): 17.82
Atomization energy at 0 K (kcal/mol): -905.052465646
Atomization energy at 298.15 K (kcal/mol): -910.01982689
Atomization enthalpy at 298.15 K (kcal/mol): -914.759402367
Atomization free energy at 298.15 K (kcal/mol): -841.744337654