Molecule SMILES: CC12C(O)C1CN2C=O
Rotational constants A, B, C (GHz): 2.32557, 1.42303, 1.21627
Dipole moment mu (Debye): 3.846
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1112.864
Zero-point vibrational energy (Hartree): 0.146205
Internal energy at 0 K (Hartree): -439.067588
Internal energy at 298.15 K (Hartree): -439.058491
Enthalpy at 298.15 K (Hartree): -439.057547
Free energy at 298.15 K (Hartree): -439.10218
Heat capacity at 298.15 K (cal/mol K): 33.026
Atomization energy at 0 K (kcal/mol): -1739.1286433201
Atomization energy at 298.15 K (kcal/mol): -1749.417908393
Atomization enthalpy at 298.15 K (kcal/mol): -1759.493820406
Atomization free energy at 298.15 K (kcal/mol): -1617.701886766