Molecule SMILES: CCN=C1NN=CC=N1
Rotational constants A, B, C (GHz): 4.58798, 0.9895, 0.85919
Dipole moment mu (Debye): 2.087
Isotropic polarizability alpha (Bohr^3): 83.56
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.0773
HOMO-LUMO gap (Hartree): 0.1386
Electronic spatial extent r2 (Bohr^2): 1352.7652
Zero-point vibrational energy (Hartree): 0.13764
Internal energy at 0 K (Hartree): -414.191087
Internal energy at 298.15 K (Hartree): -414.182778
Enthalpy at 298.15 K (Hartree): -414.181834
Free energy at 298.15 K (Hartree): -414.225292
Heat capacity at 298.15 K (cal/mol K): 30.053
Atomization energy at 0 K (kcal/mol): -1643.821948891
Atomization energy at 298.15 K (kcal/mol): -1653.716510803
Atomization enthalpy at 298.15 K (kcal/mol): -1663.199426811
Atomization free energy at 298.15 K (kcal/mol): -1528.425553827