Molecule SMILES: CC(=O)C1CN1C(C)=O
Rotational constants A, B, C (GHz): 2.76395, 1.28147, 1.11117
Dipole moment mu (Debye): 3.2677
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1182.4047
Zero-point vibrational energy (Hartree): 0.144193
Internal energy at 0 K (Hartree): -439.110218
Internal energy at 298.15 K (Hartree): -439.100323
Enthalpy at 298.15 K (Hartree): -439.099379
Free energy at 298.15 K (Hartree): -439.14626
Heat capacity at 298.15 K (cal/mol K): 34.287
Atomization energy at 0 K (kcal/mol): -1765.87935199
Atomization energy at 298.15 K (kcal/mol): -1775.667864881
Atomization enthalpy at 298.15 K (kcal/mol): -1785.743776894
Atomization free energy at 298.15 K (kcal/mol): -1645.3624834861