Molecule SMILES: CC12CN(C=O)C1C2O
Rotational constants A, B, C (GHz): 2.98043, 1.27679, 1.08323
Dipole moment mu (Debye): 4.5126
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1161.0583
Zero-point vibrational energy (Hartree): 0.146436
Internal energy at 0 K (Hartree): -439.067319
Internal energy at 298.15 K (Hartree): -439.058476
Enthalpy at 298.15 K (Hartree): -439.057532
Free energy at 298.15 K (Hartree): -439.100795
Heat capacity at 298.15 K (cal/mol K): 32.739
Atomization energy at 0 K (kcal/mol): -1738.959843399
Atomization energy at 298.15 K (kcal/mol): -1749.408495758
Atomization enthalpy at 298.15 K (kcal/mol): -1759.484407771
Atomization free energy at 298.15 K (kcal/mol): -1616.832786801