Molecule SMILES: CN=C1CC(O1)C(C)=O
Rotational constants A, B, C (GHz): 4.31378, 0.91041, 0.83054
Dipole moment mu (Debye): 3.663
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1434.0536
Zero-point vibrational energy (Hartree): 0.144756
Internal energy at 0 K (Hartree): -439.097267
Internal energy at 298.15 K (Hartree): -439.087452
Enthalpy at 298.15 K (Hartree): -439.086508
Free energy at 298.15 K (Hartree): -439.133518
Heat capacity at 298.15 K (cal/mol K): 33.564
Atomization energy at 0 K (kcal/mol): -1757.752482931
Atomization energy at 298.15 K (kcal/mol): -1767.591196542
Atomization enthalpy at 298.15 K (kcal/mol): -1777.667108555
Atomization free energy at 298.15 K (kcal/mol): -1637.366763808