Molecule SMILES: CCC1=NNC(=N)C=N1
Rotational constants A, B, C (GHz): 4.7544, 1.04987, 0.86911
Dipole moment mu (Debye): 1.1208
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0711
HOMO-LUMO gap (Hartree): 0.1485
Electronic spatial extent r2 (Bohr^2): 1315.4905
Zero-point vibrational energy (Hartree): 0.137578
Internal energy at 0 K (Hartree): -414.201745
Internal energy at 298.15 K (Hartree): -414.193499
Enthalpy at 298.15 K (Hartree): -414.192555
Free energy at 298.15 K (Hartree): -414.23503
Heat capacity at 298.15 K (cal/mol K): 30.694
Atomization energy at 0 K (kcal/mol): -1650.509939813
Atomization energy at 298.15 K (kcal/mol): -1660.444034792
Atomization enthalpy at 298.15 K (kcal/mol): -1669.9269508001
Atomization free energy at 298.15 K (kcal/mol): -1534.5362364691