Molecule SMILES: CC1CC2=C(O1)C=NN2
Rotational constants A, B, C (GHz): 4.55837, 1.25536, 1.02643
Dipole moment mu (Debye): 3.5583
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1140.2498
Zero-point vibrational energy (Hartree): 0.138909
Internal energy at 0 K (Hartree): -418.018972
Internal energy at 298.15 K (Hartree): -418.011525
Enthalpy at 298.15 K (Hartree): -418.01058
Free energy at 298.15 K (Hartree): -418.051115
Heat capacity at 298.15 K (cal/mol K): 28.674
Atomization energy at 0 K (kcal/mol): -1696.6933471951
Atomization energy at 298.15 K (kcal/mol): -1707.1294493741
Atomization enthalpy at 298.15 K (kcal/mol): -1716.611737873
Atomization free energy at 298.15 K (kcal/mol): -1580.363218739