Molecule SMILES: COCC(COC)C#N
Rotational constants A, B, C (GHz): 3.05272, 0.77659, 0.64743
Dipole moment mu (Debye): 5.1922
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1763.5401
Zero-point vibrational energy (Hartree): 0.168075
Internal energy at 0 K (Hartree): -440.271894
Internal energy at 298.15 K (Hartree): -440.260905
Enthalpy at 298.15 K (Hartree): -440.259961
Free energy at 298.15 K (Hartree): -440.309443
Heat capacity at 298.15 K (cal/mol K): 36.517
Atomization energy at 0 K (kcal/mol): -1866.98987716
Atomization energy at 298.15 K (kcal/mol): -1877.8690006931
Atomization enthalpy at 298.15 K (kcal/mol): -1889.130904716
Atomization free energy at 298.15 K (kcal/mol): -1734.0477029471