Molecule SMILES: CC(COC(C)=N)C=O
Rotational constants A, B, C (GHz): 3.68508, 0.7224, 0.64849
Dipole moment mu (Debye): 3.6322
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1742.7951
Zero-point vibrational energy (Hartree): 0.167585
Internal energy at 0 K (Hartree): -440.308715
Internal energy at 298.15 K (Hartree): -440.297929
Enthalpy at 298.15 K (Hartree): -440.296985
Free energy at 298.15 K (Hartree): -440.346362
Heat capacity at 298.15 K (cal/mol K): 36.798
Atomization energy at 0 K (kcal/mol): -1890.0953860491
Atomization energy at 298.15 K (kcal/mol): -1901.101893909
Atomization enthalpy at 298.15 K (kcal/mol): -1912.363797932
Atomization free energy at 298.15 K (kcal/mol): -1757.214707718