Molecule SMILES: CC1CC2=C(C)N=NN12
Rotational constants A, B, C (GHz): 3.69414, 1.27586, 1.01823
Dipole moment mu (Debye): 5.061
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1199.533
Zero-point vibrational energy (Hartree): 0.148325
Internal energy at 0 K (Hartree): -398.107846
Internal energy at 298.15 K (Hartree): -398.09943
Enthalpy at 298.15 K (Hartree): -398.098486
Free energy at 298.15 K (Hartree): -398.141485
Heat capacity at 298.15 K (cal/mol K): 30.624
Atomization energy at 0 K (kcal/mol): -1740.1916435661
Atomization energy at 298.15 K (kcal/mol): -1750.9082422681
Atomization enthalpy at 298.15 K (kcal/mol): -1760.984154281
Atomization free energy at 298.15 K (kcal/mol): -1618.0627044411