Molecule SMILES: CC12C(CO)N1CC2=O
Rotational constants A, B, C (GHz): 2.60265, 1.25771, 1.07855
Dipole moment mu (Debye): 1.1915
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1185.6849
Zero-point vibrational energy (Hartree): 0.145906
Internal energy at 0 K (Hartree): -439.052005
Internal energy at 298.15 K (Hartree): -439.042884
Enthalpy at 298.15 K (Hartree): -439.04194
Free energy at 298.15 K (Hartree): -439.086163
Heat capacity at 298.15 K (cal/mol K): 33.299
Atomization energy at 0 K (kcal/mol): -1729.3501705731
Atomization energy at 298.15 K (kcal/mol): -1739.6243754301
Atomization enthalpy at 298.15 K (kcal/mol): -1749.7002874431
Atomization free energy at 298.15 K (kcal/mol): -1607.651075113