Molecule SMILES: CC1CC2=C(C)C=NN12
Rotational constants A, B, C (GHz): 3.56053, 1.27782, 1.0049
Dipole moment mu (Debye): 2.9231
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1225.7013
Zero-point vibrational energy (Hartree): 0.160417
Internal energy at 0 K (Hartree): -382.070195
Internal energy at 298.15 K (Hartree): -382.061557
Enthalpy at 298.15 K (Hartree): -382.060613
Free energy at 298.15 K (Hartree): -382.104569
Heat capacity at 298.15 K (cal/mol K): 31.474
Atomization energy at 0 K (kcal/mol): -1865.1694735511
Atomization energy at 298.15 K (kcal/mol): -1876.6359455081
Atomization enthalpy at 298.15 K (kcal/mol): -1887.304853526
Atomization free energy at 298.15 K (kcal/mol): -1737.1243795741