Molecule SMILES: CC1C(N1C=O)C(C)=O
Rotational constants A, B, C (GHz): 2.16513, 1.36428, 0.93615
Dipole moment mu (Debye): 5.2776
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1283.9559
Zero-point vibrational energy (Hartree): 0.144338
Internal energy at 0 K (Hartree): -439.106173
Internal energy at 298.15 K (Hartree): -439.09636
Enthalpy at 298.15 K (Hartree): -439.095415
Free energy at 298.15 K (Hartree): -439.141479
Heat capacity at 298.15 K (cal/mol K): 34.233
Atomization energy at 0 K (kcal/mol): -1763.3410780851
Atomization energy at 298.15 K (kcal/mol): -1773.181046714
Atomization enthalpy at 298.15 K (kcal/mol): -1783.256331218
Atomization free energy at 298.15 K (kcal/mol): -1642.362362957