Molecule SMILES: CCN=C1CC(O1)C=O
Rotational constants A, B, C (GHz): 3.42263, 0.88657, 0.78659
Dipole moment mu (Debye): 3.0114
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1501.4755
Zero-point vibrational energy (Hartree): 0.145418
Internal energy at 0 K (Hartree): -439.086405
Internal energy at 298.15 K (Hartree): -439.076998
Enthalpy at 298.15 K (Hartree): -439.076054
Free energy at 298.15 K (Hartree): -439.122481
Heat capacity at 298.15 K (cal/mol K): 32.567
Atomization energy at 0 K (kcal/mol): -1750.9364801731
Atomization energy at 298.15 K (kcal/mol): -1761.0312174561
Atomization enthalpy at 298.15 K (kcal/mol): -1771.107129469
Atomization free energy at 298.15 K (kcal/mol): -1630.440946975