Molecule SMILES: CCC(C)N1N=NN=N1
Rotational constants A, B, C (GHz): 3.85285, 0.9924, 0.94898
Dipole moment mu (Debye): 5.3111
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.3124
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1311.2865
Zero-point vibrational energy (Hartree): 0.147329
Internal energy at 0 K (Hartree): -431.409276
Internal energy at 298.15 K (Hartree): -431.400369
Enthalpy at 298.15 K (Hartree): -431.399425
Free energy at 298.15 K (Hartree): -431.444234
Heat capacity at 298.15 K (cal/mol K): 31.247
Atomization energy at 0 K (kcal/mol): -1631.790718834
Atomization energy at 298.15 K (kcal/mol): -1642.197955599
Atomization enthalpy at 298.15 K (kcal/mol): -1652.2738676121
Atomization free energy at 298.15 K (kcal/mol): -1509.8732502421