Molecule SMILES: CC1CC2=C(C1)C=NN2
Rotational constants A, B, C (GHz): 4.50098, 1.17664, 0.96659
Dipole moment mu (Debye): 2.7016
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1222.4252
Zero-point vibrational energy (Hartree): 0.163321
Internal energy at 0 K (Hartree): -382.105244
Internal energy at 298.15 K (Hartree): -382.097663
Enthalpy at 298.15 K (Hartree): -382.096719
Free energy at 298.15 K (Hartree): -382.137254
Heat capacity at 298.15 K (cal/mol K): 29.857
Atomization energy at 0 K (kcal/mol): -1887.1630364921
Atomization energy at 298.15 K (kcal/mol): -1899.2927854621
Atomization enthalpy at 298.15 K (kcal/mol): -1909.96169348
Atomization free energy at 298.15 K (kcal/mol): -1757.6345112391