Molecule SMILES: CC1CC2=C(O)C=NN12
Rotational constants A, B, C (GHz): 3.70766, 1.2777, 1.00188
Dipole moment mu (Debye): 4.1279
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1170.5491
Zero-point vibrational energy (Hartree): 0.137044
Internal energy at 0 K (Hartree): -417.988127
Internal energy at 298.15 K (Hartree): -417.979945
Enthalpy at 298.15 K (Hartree): -417.979
Free energy at 298.15 K (Hartree): -418.02126
Heat capacity at 298.15 K (cal/mol K): 30.359
Atomization energy at 0 K (kcal/mol): -1677.3378320901
Atomization energy at 298.15 K (kcal/mol): -1687.3127151541
Atomization enthalpy at 298.15 K (kcal/mol): -1696.795003653
Atomization free energy at 298.15 K (kcal/mol): -1561.628937544