Molecule SMILES: CC1CNC2=C1NN=C2
Rotational constants A, B, C (GHz): 2.98542, 1.59416, 1.08595
Dipole moment mu (Debye): 3.0081
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.1853
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1097.5603
Zero-point vibrational energy (Hartree): 0.151885
Internal energy at 0 K (Hartree): -398.138691
Internal energy at 298.15 K (Hartree): -398.131124
Enthalpy at 298.15 K (Hartree): -398.130179
Free energy at 298.15 K (Hartree): -398.170651
Heat capacity at 298.15 K (cal/mol K): 29.497
Atomization energy at 0 K (kcal/mol): -1759.547158671
Atomization energy at 298.15 K (kcal/mol): -1770.7965125141
Atomization enthalpy at 298.15 K (kcal/mol): -1780.871797018
Atomization free energy at 298.15 K (kcal/mol): -1636.3646319351