Molecule SMILES: CC(C)N=COC(C)C
Rotational constants A, B, C (GHz): 3.89468, 0.62666, 0.56888
Dipole moment mu (Debye): 2.8508
Isotropic polarizability alpha (Bohr^3): 92.77
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 2086.4723
Zero-point vibrational energy (Hartree): 0.213468
Internal energy at 0 K (Hartree): -405.566622
Internal energy at 298.15 K (Hartree): -405.555042
Enthalpy at 298.15 K (Hartree): -405.554098
Free energy at 298.15 K (Hartree): -405.604434
Heat capacity at 298.15 K (cal/mol K): 41.327
Atomization energy at 0 K (kcal/mol): -2187.924962647
Atomization energy at 298.15 K (kcal/mol): -2201.988066846
Atomization enthalpy at 298.15 K (kcal/mol): -2215.621954889
Atomization free energy at 298.15 K (kcal/mol): -2028.661923429