Molecule SMILES: CCOC1CN=C(C)O1
Rotational constants A, B, C (GHz): 3.39149, 0.95172, 0.82605
Dipole moment mu (Debye): 2.0795
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1477.438
Zero-point vibrational energy (Hartree): 0.170034
Internal energy at 0 K (Hartree): -440.316977
Internal energy at 298.15 K (Hartree): -440.307451
Enthalpy at 298.15 K (Hartree): -440.306507
Free energy at 298.15 K (Hartree): -440.352223
Heat capacity at 298.15 K (cal/mol K): 33.946
Atomization energy at 0 K (kcal/mol): -1895.2798654071
Atomization energy at 298.15 K (kcal/mol): -1907.077034607
Atomization enthalpy at 298.15 K (kcal/mol): -1918.33893863
Atomization free energy at 298.15 K (kcal/mol): -1760.8925379671