Molecule SMILES: CC1(CO1)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.34643, 1.50908, 1.25656
Dipole moment mu (Debye): 2.6084
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2861
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1056.3859
Zero-point vibrational energy (Hartree): 0.121801
Internal energy at 0 K (Hartree): -437.850183
Internal energy at 298.15 K (Hartree): -437.841458
Enthalpy at 298.15 K (Hartree): -437.840513
Free energy at 298.15 K (Hartree): -437.883813
Heat capacity at 298.15 K (cal/mol K): 31.717
Atomization energy at 0 K (kcal/mol): -1603.0476690891
Atomization energy at 298.15 K (kcal/mol): -1611.793262022
Atomization enthalpy at 298.15 K (kcal/mol): -1620.682554516
Atomization free energy at 298.15 K (kcal/mol): -1494.388210649