Molecule SMILES: CC12CC(N1)C(=O)C2=O
Rotational constants A, B, C (GHz): 2.64639, 1.78483, 1.27797
Dipole moment mu (Debye): 5.1414
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0789
HOMO-LUMO gap (Hartree): 0.1469
Electronic spatial extent r2 (Bohr^2): 985.3181
Zero-point vibrational energy (Hartree): 0.123963
Internal energy at 0 K (Hartree): -437.877116
Internal energy at 298.15 K (Hartree): -437.869316
Enthalpy at 298.15 K (Hartree): -437.868372
Free energy at 298.15 K (Hartree): -437.909265
Heat capacity at 298.15 K (cal/mol K): 29.718
Atomization energy at 0 K (kcal/mol): -1619.948368986
Atomization energy at 298.15 K (kcal/mol): -1629.2744077441
Atomization enthalpy at 298.15 K (kcal/mol): -1638.1643277471
Atomization free energy at 298.15 K (kcal/mol): -1510.359569717