Molecule SMILES: C1CN=CN2C1=NCC2
Rotational constants A, B, C (GHz): 3.51586, 1.54525, 1.12235
Dipole moment mu (Debye): 1.793
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1069.3059
Zero-point vibrational energy (Hartree): 0.151949
Internal energy at 0 K (Hartree): -398.166732
Internal energy at 298.15 K (Hartree): -398.159399
Enthalpy at 298.15 K (Hartree): -398.158455
Free energy at 298.15 K (Hartree): -398.198841
Heat capacity at 298.15 K (cal/mol K): 27.866
Atomization energy at 0 K (kcal/mol): -1777.14313854
Atomization energy at 298.15 K (kcal/mol): -1788.539329489
Atomization enthalpy at 298.15 K (kcal/mol): -1798.615241502
Atomization free energy at 298.15 K (kcal/mol): -1654.054110645