Molecule SMILES: CN=C1NN=CN=C1C
Rotational constants A, B, C (GHz): 2.50886, 1.64487, 1.00586
Dipole moment mu (Debye): 1.3168
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.0612
HOMO-LUMO gap (Hartree): 0.1577
Electronic spatial extent r2 (Bohr^2): 1155.2476
Zero-point vibrational energy (Hartree): 0.136757
Internal energy at 0 K (Hartree): -414.198913
Internal energy at 298.15 K (Hartree): -414.190402
Enthalpy at 298.15 K (Hartree): -414.189458
Free energy at 298.15 K (Hartree): -414.232056
Heat capacity at 298.15 K (cal/mol K): 31.209
Atomization energy at 0 K (kcal/mol): -1648.732834325
Atomization energy at 298.15 K (kcal/mol): -1658.500639419
Atomization enthalpy at 298.15 K (kcal/mol): -1667.983555427
Atomization free energy at 298.15 K (kcal/mol): -1532.670024703