Molecule SMILES: COCC1(C)CN=CO1
Rotational constants A, B, C (GHz): 3.31523, 1.03109, 0.98251
Dipole moment mu (Debye): 2.1877
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1316.3759
Zero-point vibrational energy (Hartree): 0.169969
Internal energy at 0 K (Hartree): -440.293144
Internal energy at 298.15 K (Hartree): -440.283725
Enthalpy at 298.15 K (Hartree): -440.28278
Free energy at 298.15 K (Hartree): -440.327956
Heat capacity at 298.15 K (cal/mol K): 33.876
Atomization energy at 0 K (kcal/mol): -1880.3244434101
Atomization energy at 298.15 K (kcal/mol): -1892.1887560731
Atomization enthalpy at 298.15 K (kcal/mol): -1903.450032587
Atomization free energy at 298.15 K (kcal/mol): -1745.6647770641