Molecule SMILES: CC(=O)c1cnco1
Rotational constants A, B, C (GHz): 5.01203, 1.62583, 1.23697
Dipole moment mu (Debye): 2.8695
Isotropic polarizability alpha (Bohr^3): 62.38
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 907.7086
Zero-point vibrational energy (Hartree): 0.095718
Internal energy at 0 K (Hartree): -398.652504
Internal energy at 298.15 K (Hartree): -398.645484
Enthalpy at 298.15 K (Hartree): -398.64454
Free energy at 298.15 K (Hartree): -398.684332
Heat capacity at 298.15 K (cal/mol K): 24.542
Atomization energy at 0 K (kcal/mol): -1383.1929883401
Atomization energy at 298.15 K (kcal/mol): -1390.342198377
Atomization enthalpy at 298.15 K (kcal/mol): -1397.453757874
Atomization free energy at 298.15 K (kcal/mol): -1295.900838859