Molecule SMILES: CC12CC(C1O2)C(N)=O
Rotational constants A, B, C (GHz): 3.55322, 1.10921, 0.98373
Dipole moment mu (Debye): 2.2652
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1238.8037
Zero-point vibrational energy (Hartree): 0.146176
Internal energy at 0 K (Hartree): -439.089039
Internal energy at 298.15 K (Hartree): -439.07987
Enthalpy at 298.15 K (Hartree): -439.078926
Free energy at 298.15 K (Hartree): -439.123715
Heat capacity at 298.15 K (cal/mol K): 33.548
Atomization energy at 0 K (kcal/mol): -1752.5893388791
Atomization energy at 298.15 K (kcal/mol): -1762.8334233041
Atomization enthalpy at 298.15 K (kcal/mol): -1772.9093353171
Atomization free energy at 298.15 K (kcal/mol): -1631.2152930811