Molecule SMILES: COCC(O)C(C)C#N
Rotational constants A, B, C (GHz): 3.5671, 0.81247, 0.68999
Dipole moment mu (Debye): 6.165
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1629.3511
Zero-point vibrational energy (Hartree): 0.168532
Internal energy at 0 K (Hartree): -440.287785
Internal energy at 298.15 K (Hartree): -440.277116
Enthalpy at 298.15 K (Hartree): -440.276172
Free energy at 298.15 K (Hartree): -440.324073
Heat capacity at 298.15 K (cal/mol K): 37.326
Atomization energy at 0 K (kcal/mol): -1876.9616226791
Atomization energy at 298.15 K (kcal/mol): -1888.041549092
Atomization enthalpy at 298.15 K (kcal/mol): -1899.303453115
Atomization free energy at 298.15 K (kcal/mol): -1743.228159617