Molecule SMILES: C1CC12C(=O)CN2C=O
Rotational constants A, B, C (GHz): 2.66724, 1.37692, 0.98546
Dipole moment mu (Debye): 2.8387
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1162.1656
Zero-point vibrational energy (Hartree): 0.122718
Internal energy at 0 K (Hartree): -437.891405
Internal energy at 298.15 K (Hartree): -437.882959
Enthalpy at 298.15 K (Hartree): -437.882015
Free energy at 298.15 K (Hartree): -437.925984
Heat capacity at 298.15 K (cal/mol K): 30.205
Atomization energy at 0 K (kcal/mol): -1628.9148450871
Atomization energy at 298.15 K (kcal/mol): -1637.835513031
Atomization enthalpy at 298.15 K (kcal/mol): -1646.725433034
Atomization free energy at 298.15 K (kcal/mol): -1520.850892688