Molecule SMILES: CC(OC=N)C(C)=O
Rotational constants A, B, C (GHz): 3.67955, 1.26642, 0.99569
Dipole moment mu (Debye): 2.3217
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1158.3981
Zero-point vibrational energy (Hartree): 0.138652
Internal energy at 0 K (Hartree): -401.018552
Internal energy at 298.15 K (Hartree): -401.009088
Enthalpy at 298.15 K (Hartree): -401.008144
Free energy at 298.15 K (Hartree): -401.054134
Heat capacity at 298.15 K (cal/mol K): 32.234
Atomization energy at 0 K (kcal/mol): -1612.206162944
Atomization energy at 298.15 K (kcal/mol): -1621.375951961
Atomization enthalpy at 298.15 K (kcal/mol): -1630.859495478
Atomization free energy at 298.15 K (kcal/mol): -1500.527758705