Molecule SMILES: CCC1=CC(=N)NN=N1
Rotational constants A, B, C (GHz): 3.45834, 1.15797, 0.92462
Dipole moment mu (Debye): 0.2217
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.1655
Electronic spatial extent r2 (Bohr^2): 1269.2334
Zero-point vibrational energy (Hartree): 0.137228
Internal energy at 0 K (Hartree): -414.178274
Internal energy at 298.15 K (Hartree): -414.170034
Enthalpy at 298.15 K (Hartree): -414.169089
Free energy at 298.15 K (Hartree): -414.211545
Heat capacity at 298.15 K (cal/mol K): 30.687
Atomization energy at 0 K (kcal/mol): -1635.781676074
Atomization energy at 298.15 K (kcal/mol): -1645.719536107
Atomization enthalpy at 298.15 K (kcal/mol): -1655.201824606
Atomization free energy at 298.15 K (kcal/mol): -1519.7991876041