Molecule SMILES: CC1=C(N)C(=N)NN=C1
Rotational constants A, B, C (GHz): 2.33494, 1.86194, 1.04306
Dipole moment mu (Debye): 1.6607
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.1878
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.1646
Electronic spatial extent r2 (Bohr^2): 1107.7783
Zero-point vibrational energy (Hartree): 0.138341
Internal energy at 0 K (Hartree): -414.218883
Internal energy at 298.15 K (Hartree): -414.210531
Enthalpy at 298.15 K (Hartree): -414.209587
Free energy at 298.15 K (Hartree): -414.251443
Heat capacity at 298.15 K (cal/mol K): 32.213
Atomization energy at 0 K (kcal/mol): -1661.264189055
Atomization energy at 298.15 K (kcal/mol): -1671.13176808
Atomization enthalpy at 298.15 K (kcal/mol): -1680.614684088
Atomization free energy at 298.15 K (kcal/mol): -1544.835541686