Molecule SMILES: CCOC(C#N)C(C)=O
Rotational constants A, B, C (GHz): 2.29927, 1.11451, 0.79976
Dipole moment mu (Debye): 2.7099
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1451.3012
Zero-point vibrational energy (Hartree): 0.143336
Internal energy at 0 K (Hartree): -439.10327
Internal energy at 298.15 K (Hartree): -439.092676
Enthalpy at 298.15 K (Hartree): -439.091731
Free energy at 298.15 K (Hartree): -439.140312
Heat capacity at 298.15 K (cal/mol K): 35.701
Atomization energy at 0 K (kcal/mol): -1761.5194194581
Atomization energy at 298.15 K (kcal/mol): -1770.869303558
Atomization enthalpy at 298.15 K (kcal/mol): -1780.944588062
Atomization free energy at 298.15 K (kcal/mol): -1641.6300599541