Molecule SMILES: CC(O)(C#N)C1COC1
Rotational constants A, B, C (GHz): 2.61496, 1.37032, 1.13829
Dipole moment mu (Debye): 3.7792
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1122.832
Zero-point vibrational energy (Hartree): 0.146316
Internal energy at 0 K (Hartree): -439.070131
Internal energy at 298.15 K (Hartree): -439.061054
Enthalpy at 298.15 K (Hartree): -439.06011
Free energy at 298.15 K (Hartree): -439.103798
Heat capacity at 298.15 K (cal/mol K): 33.568
Atomization energy at 0 K (kcal/mol): -1740.724398707
Atomization energy at 298.15 K (kcal/mol): -1751.02621396
Atomization enthalpy at 298.15 K (kcal/mol): -1761.102125973
Atomization free energy at 298.15 K (kcal/mol): -1618.717196328