Molecule SMILES: CCOC(=N)C(C)=O
Rotational constants A, B, C (GHz): 4.00187, 1.22937, 0.95718
Dipole moment mu (Debye): 2.9482
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1204.7763
Zero-point vibrational energy (Hartree): 0.139661
Internal energy at 0 K (Hartree): -401.031253
Internal energy at 298.15 K (Hartree): -401.021984
Enthalpy at 298.15 K (Hartree): -401.02104
Free energy at 298.15 K (Hartree): -401.066
Heat capacity at 298.15 K (cal/mol K): 31.844
Atomization energy at 0 K (kcal/mol): -1620.176154753
Atomization energy at 298.15 K (kcal/mol): -1629.468308025
Atomization enthalpy at 298.15 K (kcal/mol): -1638.951851542
Atomization free energy at 298.15 K (kcal/mol): -1507.973780499