Molecule SMILES: O=C1CC2OC(C#N)C12
Rotational constants A, B, C (GHz): 2.42571, 1.74192, 1.22202
Dipole moment mu (Debye): 5.1569
Isotropic polarizability alpha (Bohr^3): 65.75
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 988.2353
Zero-point vibrational energy (Hartree): 0.100177
Internal energy at 0 K (Hartree): -436.668482
Internal energy at 298.15 K (Hartree): -436.661021
Enthalpy at 298.15 K (Hartree): -436.660077
Free energy at 298.15 K (Hartree): -436.701137
Heat capacity at 298.15 K (cal/mol K): 27.357
Atomization energy at 0 K (kcal/mol): -1489.3712761941
Atomization energy at 298.15 K (kcal/mol): -1497.132935015
Atomization enthalpy at 298.15 K (kcal/mol): -1504.836863008
Atomization free energy at 298.15 K (kcal/mol): -1393.4709582511