Molecule SMILES: CC(O)C1CN(C1)C=O
Rotational constants A, B, C (GHz): 4.14123, 0.81258, 0.71785
Dipole moment mu (Debye): 5.1623
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1570.9586
Zero-point vibrational energy (Hartree): 0.169603
Internal energy at 0 K (Hartree): -440.293725
Internal energy at 298.15 K (Hartree): -440.283814
Enthalpy at 298.15 K (Hartree): -440.28287
Free energy at 298.15 K (Hartree): -440.329944
Heat capacity at 298.15 K (cal/mol K): 34.958
Atomization energy at 0 K (kcal/mol): -1880.689026139
Atomization energy at 298.15 K (kcal/mol): -1892.244604374
Atomization enthalpy at 298.15 K (kcal/mol): -1903.506508397
Atomization free energy at 298.15 K (kcal/mol): -1746.912264956