Molecule SMILES: CCOC(CC#N)C=O
Rotational constants A, B, C (GHz): 1.61596, 1.28789, 0.74918
Dipole moment mu (Debye): 2.8465
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1485.6892
Zero-point vibrational energy (Hartree): 0.144003
Internal energy at 0 K (Hartree): -439.100914
Internal energy at 298.15 K (Hartree): -439.090557
Enthalpy at 298.15 K (Hartree): -439.089612
Free energy at 298.15 K (Hartree): -439.138347
Heat capacity at 298.15 K (cal/mol K): 34.813
Atomization energy at 0 K (kcal/mol): -1760.0410082541
Atomization energy at 298.15 K (kcal/mol): -1769.539611987
Atomization enthalpy at 298.15 K (kcal/mol): -1779.614896491
Atomization free energy at 298.15 K (kcal/mol): -1640.397004769