Molecule SMILES: CC(C=O)C(=O)C1CN1
Rotational constants A, B, C (GHz): 2.80224, 1.03145, 0.88179
Dipole moment mu (Debye): 0.9344
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1356.6433
Zero-point vibrational energy (Hartree): 0.145634
Internal energy at 0 K (Hartree): -439.08445
Internal energy at 298.15 K (Hartree): -439.074794
Enthalpy at 298.15 K (Hartree): -439.073849
Free energy at 298.15 K (Hartree): -439.121075
Heat capacity at 298.15 K (cal/mol K): 33.307
Atomization energy at 0 K (kcal/mol): -1749.7097000781
Atomization energy at 298.15 K (kcal/mol): -1759.64818762
Atomization enthalpy at 298.15 K (kcal/mol): -1769.723472124
Atomization free energy at 298.15 K (kcal/mol): -1629.558669321