Molecule SMILES: COCC(O)CC#N
Rotational constants A, B, C (GHz): 7.23352, 0.84355, 0.79269
Dipole moment mu (Debye): 6.0703
Isotropic polarizability alpha (Bohr^3): 66.36
HOMO energy (Hartree): -0.2809
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1403.6782
Zero-point vibrational energy (Hartree): 0.140331
Internal energy at 0 K (Hartree): -400.999914
Internal energy at 298.15 K (Hartree): -400.99062
Enthalpy at 298.15 K (Hartree): -400.989675
Free energy at 298.15 K (Hartree): -401.034575
Heat capacity at 298.15 K (cal/mol K): 31.816
Atomization energy at 0 K (kcal/mol): -1600.5106502021
Atomization energy at 298.15 K (kcal/mol): -1609.787115749
Atomization enthalpy at 298.15 K (kcal/mol): -1619.270031757
Atomization free energy at 298.15 K (kcal/mol): -1488.2543101741