Molecule SMILES: CN=C1ON=CC(C)=C1
Rotational constants A, B, C (GHz): 3.78691, 1.15113, 0.89254
Dipole moment mu (Debye): 3.3894
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0652
HOMO-LUMO gap (Hartree): 0.161
Electronic spatial extent r2 (Bohr^2): 1296.7692
Zero-point vibrational energy (Hartree): 0.134666
Internal energy at 0 K (Hartree): -417.99483
Internal energy at 298.15 K (Hartree): -417.986012
Enthalpy at 298.15 K (Hartree): -417.985068
Free energy at 298.15 K (Hartree): -418.028697
Heat capacity at 298.15 K (cal/mol K): 31.665
Atomization energy at 0 K (kcal/mol): -1681.544024917
Atomization energy at 298.15 K (kcal/mol): -1691.119812257
Atomization enthalpy at 298.15 K (kcal/mol): -1700.602728265
Atomization free energy at 298.15 K (kcal/mol): -1566.295721977