Molecule SMILES: CC12CC(N1)(C=O)C2=O
Rotational constants A, B, C (GHz): 3.08447, 1.28038, 1.08685
Dipole moment mu (Debye): 3.8719
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1131.0299
Zero-point vibrational energy (Hartree): 0.121936
Internal energy at 0 K (Hartree): -437.838316
Internal energy at 298.15 K (Hartree): -437.829736
Enthalpy at 298.15 K (Hartree): -437.828792
Free energy at 298.15 K (Hartree): -437.871795
Heat capacity at 298.15 K (cal/mol K): 31.006
Atomization energy at 0 K (kcal/mol): -1595.6010197861
Atomization energy at 298.15 K (kcal/mol): -1604.4376015241
Atomization enthalpy at 298.15 K (kcal/mol): -1613.3275215271
Atomization free energy at 298.15 K (kcal/mol): -1486.8468074871