Molecule SMILES: CC1=C(C)C(=N)NN=N1
Rotational constants A, B, C (GHz): 2.31621, 1.85477, 1.04317
Dipole moment mu (Debye): 0.5393
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.1643
Electronic spatial extent r2 (Bohr^2): 1115.1195
Zero-point vibrational energy (Hartree): 0.136152
Internal energy at 0 K (Hartree): -414.185309
Internal energy at 298.15 K (Hartree): -414.176601
Enthalpy at 298.15 K (Hartree): -414.175657
Free energy at 298.15 K (Hartree): -414.219035
Heat capacity at 298.15 K (cal/mol K): 31.767
Atomization energy at 0 K (kcal/mol): -1640.1962018891
Atomization energy at 298.15 K (kcal/mol): -1649.8403877101
Atomization enthalpy at 298.15 K (kcal/mol): -1659.323303718
Atomization free energy at 298.15 K (kcal/mol): -1524.4992300141