Molecule SMILES: CC(O)(CC1CN1)C=O
Rotational constants A, B, C (GHz): 2.96565, 1.00209, 0.9258
Dipole moment mu (Debye): 1.4243
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1349.4075
Zero-point vibrational energy (Hartree): 0.168349
Internal energy at 0 K (Hartree): -440.264224
Internal energy at 298.15 K (Hartree): -440.254182
Enthalpy at 298.15 K (Hartree): -440.253238
Free energy at 298.15 K (Hartree): -440.299814
Heat capacity at 298.15 K (cal/mol K): 36.437
Atomization energy at 0 K (kcal/mol): -1862.1768831301
Atomization energy at 298.15 K (kcal/mol): -1873.650257686
Atomization enthalpy at 298.15 K (kcal/mol): -1884.912161709
Atomization free energy at 298.15 K (kcal/mol): -1728.0054187861