Molecule SMILES: CCC1=NNC(=N)N=C1
Rotational constants A, B, C (GHz): 4.78515, 1.04224, 0.86491
Dipole moment mu (Debye): 3.3643
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.0729
HOMO-LUMO gap (Hartree): 0.1459
Electronic spatial extent r2 (Bohr^2): 1318.9621
Zero-point vibrational energy (Hartree): 0.137741
Internal energy at 0 K (Hartree): -414.203269
Internal energy at 298.15 K (Hartree): -414.194993
Enthalpy at 298.15 K (Hartree): -414.194049
Free energy at 298.15 K (Hartree): -414.236872
Heat capacity at 298.15 K (cal/mol K): 30.529
Atomization energy at 0 K (kcal/mol): -1651.466263529
Atomization energy at 298.15 K (kcal/mol): -1661.381533238
Atomization enthalpy at 298.15 K (kcal/mol): -1670.864449246
Atomization free energy at 298.15 K (kcal/mol): -1535.6921080471