Molecule SMILES: CC(=O)NC1CCOC1
Rotational constants A, B, C (GHz): 3.62749, 0.89597, 0.86295
Dipole moment mu (Debye): 2.3305
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1437.6922
Zero-point vibrational energy (Hartree): 0.171346
Internal energy at 0 K (Hartree): -440.326421
Internal energy at 298.15 K (Hartree): -440.316887
Enthalpy at 298.15 K (Hartree): -440.315942
Free energy at 298.15 K (Hartree): -440.363087
Heat capacity at 298.15 K (cal/mol K): 33.452
Atomization energy at 0 K (kcal/mol): -1901.206060403
Atomization energy at 298.15 K (kcal/mol): -1912.9982095311
Atomization enthalpy at 298.15 K (kcal/mol): -1924.259486045
Atomization free energy at 298.15 K (kcal/mol): -1767.709795743