Molecule SMILES: CC1(CO1)C1OC1C#N
Rotational constants A, B, C (GHz): 2.5675, 1.36161, 1.2291
Dipole moment mu (Debye): 5.1859
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1086.3717
Zero-point vibrational energy (Hartree): 0.122065
Internal energy at 0 K (Hartree): -437.847825
Internal energy at 298.15 K (Hartree): -437.839181
Enthalpy at 298.15 K (Hartree): -437.838237
Free energy at 298.15 K (Hartree): -437.881587
Heat capacity at 298.15 K (cal/mol K): 31.234
Atomization energy at 0 K (kcal/mol): -1601.5680028671
Atomization energy at 298.15 K (kcal/mol): -1610.364424029
Atomization enthalpy at 298.15 K (kcal/mol): -1619.254344032
Atomization free energy at 298.15 K (kcal/mol): -1492.991375615