Molecule SMILES: CC1OC1C1(CN1)C=O
Rotational constants A, B, C (GHz): 2.16844, 1.54472, 1.17548
Dipole moment mu (Debye): 1.193
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1116.2929
Zero-point vibrational energy (Hartree): 0.145948
Internal energy at 0 K (Hartree): -439.048983
Internal energy at 298.15 K (Hartree): -439.039986
Enthalpy at 298.15 K (Hartree): -439.039042
Free energy at 298.15 K (Hartree): -439.083065
Heat capacity at 298.15 K (cal/mol K): 32.682
Atomization energy at 0 K (kcal/mol): -1727.4538383751
Atomization energy at 298.15 K (kcal/mol): -1737.805854348
Atomization enthalpy at 298.15 K (kcal/mol): -1747.881766361
Atomization free energy at 298.15 K (kcal/mol): -1605.707052231