Molecule SMILES: CC12CN(C1)C2C=O
Rotational constants A, B, C (GHz): 3.39838, 1.85224, 1.54057
Dipole moment mu (Debye): 3.7599
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 881.8333
Zero-point vibrational energy (Hartree): 0.141652
Internal energy at 0 K (Hartree): -363.788925
Internal energy at 298.15 K (Hartree): -363.781509
Enthalpy at 298.15 K (Hartree): -363.780565
Free energy at 298.15 K (Hartree): -363.820556
Heat capacity at 298.15 K (cal/mol K): 27.968
Atomization energy at 0 K (kcal/mol): -1604.789006564
Atomization energy at 298.15 K (kcal/mol): -1615.2445615221
Atomization enthalpy at 298.15 K (kcal/mol): -1624.728105039
Atomization free energy at 298.15 K (kcal/mol): -1490.887337938