Molecule SMILES: CCOC1CN(C1)C=O
Rotational constants A, B, C (GHz): 5.89478, 0.66315, 0.64041
Dipole moment mu (Debye): 4.9598
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1780.0322
Zero-point vibrational energy (Hartree): 0.169458
Internal energy at 0 K (Hartree): -440.287127
Internal energy at 298.15 K (Hartree): -440.277216
Enthalpy at 298.15 K (Hartree): -440.276272
Free energy at 298.15 K (Hartree): -440.32429
Heat capacity at 298.15 K (cal/mol K): 33.969
Atomization energy at 0 K (kcal/mol): -1876.548721757
Atomization energy at 298.15 K (kcal/mol): -1888.1042999921
Atomization enthalpy at 298.15 K (kcal/mol): -1899.366204015
Atomization free energy at 298.15 K (kcal/mol): -1743.3643290701