Molecule SMILES: CC1(CO1)C1(CN1)C=O
Rotational constants A, B, C (GHz): 2.08069, 1.68559, 1.25908
Dipole moment mu (Debye): 4.2262
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1073.8452
Zero-point vibrational energy (Hartree): 0.145094
Internal energy at 0 K (Hartree): -439.042371
Internal energy at 298.15 K (Hartree): -439.033307
Enthalpy at 298.15 K (Hartree): -439.032363
Free energy at 298.15 K (Hartree): -439.076603
Heat capacity at 298.15 K (cal/mol K): 33.275
Atomization energy at 0 K (kcal/mol): -1723.3047488671
Atomization energy at 298.15 K (kcal/mol): -1733.614721737
Atomization enthalpy at 298.15 K (kcal/mol): -1743.69063375
Atomization free energy at 298.15 K (kcal/mol): -1601.652089073