Molecule SMILES: COCC(=O)CC#N
Rotational constants A, B, C (GHz): 8.29654, 0.84739, 0.78534
Dipole moment mu (Debye): 6.4782
Isotropic polarizability alpha (Bohr^3): 63.71
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1386.9658
Zero-point vibrational energy (Hartree): 0.115613
Internal energy at 0 K (Hartree): -399.807207
Internal energy at 298.15 K (Hartree): -399.798105
Enthalpy at 298.15 K (Hartree): -399.797161
Free energy at 298.15 K (Hartree): -399.842502
Heat capacity at 298.15 K (cal/mol K): 29.867
Atomization energy at 0 K (kcal/mol): -1479.9278932531
Atomization energy at 298.15 K (kcal/mol): -1487.54773504
Atomization enthalpy at 298.15 K (kcal/mol): -1495.845286547
Atomization free energy at 298.15 K (kcal/mol): -1381.440355703