Molecule SMILES: CC1(CO)C2N1CC2=O
Rotational constants A, B, C (GHz): 3.86318, 1.05804, 1.03547
Dipole moment mu (Debye): 1.0949
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1204.6009
Zero-point vibrational energy (Hartree): 0.146365
Internal energy at 0 K (Hartree): -439.050972
Internal energy at 298.15 K (Hartree): -439.042279
Enthalpy at 298.15 K (Hartree): -439.041335
Free energy at 298.15 K (Hartree): -439.084316
Heat capacity at 298.15 K (cal/mol K): 32.797
Atomization energy at 0 K (kcal/mol): -1728.701953776
Atomization energy at 298.15 K (kcal/mol): -1739.244732485
Atomization enthalpy at 298.15 K (kcal/mol): -1749.320644498
Atomization free energy at 298.15 K (kcal/mol): -1606.49206599