Molecule SMILES: CCN1N=NNC1=N
Rotational constants A, B, C (GHz): 3.46829, 1.96413, 1.37758
Dipole moment mu (Debye): 1.1382
Isotropic polarizability alpha (Bohr^3): 64.15
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 888.1088
Zero-point vibrational energy (Hartree): 0.119777
Internal energy at 0 K (Hartree): -392.137309
Internal energy at 298.15 K (Hartree): -392.12955
Enthalpy at 298.15 K (Hartree): -392.128606
Free energy at 298.15 K (Hartree): -392.170155
Heat capacity at 298.15 K (cal/mol K): 27.553
Atomization energy at 0 K (kcal/mol): -1365.319649493
Atomization energy at 298.15 K (kcal/mol): -1373.780980849
Atomization enthalpy at 298.15 K (kcal/mol): -1382.078532356
Atomization free energy at 298.15 K (kcal/mol): -1264.57496207