Molecule SMILES: CC(COCCO)C#N
Rotational constants A, B, C (GHz): 4.26248, 0.64982, 0.5846
Dipole moment mu (Debye): 2.3782
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1853.942
Zero-point vibrational energy (Hartree): 0.169025
Internal energy at 0 K (Hartree): -440.289309
Internal energy at 298.15 K (Hartree): -440.278692
Enthalpy at 298.15 K (Hartree): -440.277748
Free energy at 298.15 K (Hartree): -440.326397
Heat capacity at 298.15 K (cal/mol K): 36.679
Atomization energy at 0 K (kcal/mol): -1877.9179463951
Atomization energy at 298.15 K (kcal/mol): -1889.030503276
Atomization enthalpy at 298.15 K (kcal/mol): -1900.292407299
Atomization free energy at 298.15 K (kcal/mol): -1744.686490533