Molecule SMILES: CC(O)COC(C)C#N
Rotational constants A, B, C (GHz): 2.85248, 0.8277, 0.67021
Dipole moment mu (Debye): 4.4192
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1671.1355
Zero-point vibrational energy (Hartree): 0.16772
Internal energy at 0 K (Hartree): -440.29063
Internal energy at 298.15 K (Hartree): -440.279825
Enthalpy at 298.15 K (Hartree): -440.278881
Free energy at 298.15 K (Hartree): -440.327368
Heat capacity at 298.15 K (cal/mol K): 37.918
Atomization energy at 0 K (kcal/mol): -1878.7468857841
Atomization energy at 298.15 K (kcal/mol): -1889.7414709731
Atomization enthalpy at 298.15 K (kcal/mol): -1901.003374996
Atomization free energy at 298.15 K (kcal/mol): -1745.295801772