Molecule SMILES: CC(OC1COC1)C#N
Rotational constants A, B, C (GHz): 4.0763, 0.8455, 0.73562
Dipole moment mu (Debye): 3.6012
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1495.7903
Zero-point vibrational energy (Hartree): 0.145881
Internal energy at 0 K (Hartree): -439.058325
Internal energy at 298.15 K (Hartree): -439.048988
Enthalpy at 298.15 K (Hartree): -439.048044
Free energy at 298.15 K (Hartree): -439.093892
Heat capacity at 298.15 K (cal/mol K): 32.589
Atomization energy at 0 K (kcal/mol): -1733.3160274531
Atomization energy at 298.15 K (kcal/mol): -1743.454690366
Atomization enthalpy at 298.15 K (kcal/mol): -1753.530602379
Atomization free energy at 298.15 K (kcal/mol): -1612.5010921741