Molecule SMILES: CC12CN3C1C(O2)C3=O
Rotational constants A, B, C (GHz): 3.81873, 1.55083, 1.38865
Dipole moment mu (Debye): 4.0693
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 943.7446
Zero-point vibrational energy (Hartree): 0.124359
Internal energy at 0 K (Hartree): -437.839646
Internal energy at 298.15 K (Hartree): -437.832571
Enthalpy at 298.15 K (Hartree): -437.831626
Free energy at 298.15 K (Hartree): -437.870915
Heat capacity at 298.15 K (cal/mol K): 27.801
Atomization energy at 0 K (kcal/mol): -1596.4356067561
Atomization energy at 298.15 K (kcal/mol): -1606.216589539
Atomization enthalpy at 298.15 K (kcal/mol): -1615.105882033
Atomization free energy at 298.15 K (kcal/mol): -1486.2945995671