Molecule SMILES: OC(COCC#N)C#C
Rotational constants A, B, C (GHz): 2.26168, 0.99479, 0.973
Dipole moment mu (Debye): 3.7222
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1325.1755
Zero-point vibrational energy (Hartree): 0.121013
Internal energy at 0 K (Hartree): -437.832499
Internal energy at 298.15 K (Hartree): -437.82248
Enthalpy at 298.15 K (Hartree): -437.821536
Free energy at 298.15 K (Hartree): -437.869294
Heat capacity at 298.15 K (cal/mol K): 34.498
Atomization energy at 0 K (kcal/mol): -1591.9507999331
Atomization energy at 298.15 K (kcal/mol): -1599.88439622
Atomization enthalpy at 298.15 K (kcal/mol): -1608.774316223
Atomization free energy at 298.15 K (kcal/mol): -1485.277407478