Molecule SMILES: COCC(CO)CC#N
Rotational constants A, B, C (GHz): 3.16305, 0.79378, 0.67729
Dipole moment mu (Debye): 5.0265
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1662.7861
Zero-point vibrational energy (Hartree): 0.168811
Internal energy at 0 K (Hartree): -440.282306
Internal energy at 298.15 K (Hartree): -440.271599
Enthalpy at 298.15 K (Hartree): -440.270655
Free energy at 298.15 K (Hartree): -440.318954
Heat capacity at 298.15 K (cal/mol K): 36.824
Atomization energy at 0 K (kcal/mol): -1873.5235008681
Atomization energy at 298.15 K (kcal/mol): -1884.579581939
Atomization enthalpy at 298.15 K (kcal/mol): -1895.841485962
Atomization free energy at 298.15 K (kcal/mol): -1740.015941046