Molecule SMILES: O=CC(C#N)C1COC1
Rotational constants A, B, C (GHz): 2.07229, 1.42182, 0.89921
Dipole moment mu (Debye): 1.8798
Isotropic polarizability alpha (Bohr^3): 69.68
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1233.0094
Zero-point vibrational energy (Hartree): 0.122875
Internal energy at 0 K (Hartree): -437.873718
Internal energy at 298.15 K (Hartree): -437.864794
Enthalpy at 298.15 K (Hartree): -437.86385
Free energy at 298.15 K (Hartree): -437.908798
Heat capacity at 298.15 K (cal/mol K): 30.327
Atomization energy at 0 K (kcal/mol): -1617.816093404
Atomization energy at 298.15 K (kcal/mol): -1626.4368120461
Atomization enthalpy at 298.15 K (kcal/mol): -1635.326732049
Atomization free energy at 298.15 K (kcal/mol): -1510.066523014