Molecule SMILES: COC(C#N)C(=O)C#C
Rotational constants A, B, C (GHz): 2.42233, 1.27085, 0.9181
Dipole moment mu (Debye): 3.25
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2883
LUMO energy (Hartree): -0.0821
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1238.1388
Zero-point vibrational energy (Hartree): 0.096793
Internal energy at 0 K (Hartree): -436.645675
Internal energy at 298.15 K (Hartree): -436.636013
Enthalpy at 298.15 K (Hartree): -436.635069
Free energy at 298.15 K (Hartree): -436.681219
Heat capacity at 298.15 K (cal/mol K): 32.545
Atomization energy at 0 K (kcal/mol): -1475.059678431
Atomization energy at 298.15 K (kcal/mol): -1481.440189943
Atomization enthalpy at 298.15 K (kcal/mol): -1489.144117936
Atomization free energy at 298.15 K (kcal/mol): -1380.972233989