Molecule SMILES: OC(C#C)C(C#C)C#N
Rotational constants A, B, C (GHz): 2.17526, 1.41735, 0.89026
Dipole moment mu (Debye): 3.4052
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2805
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1222.5905
Zero-point vibrational energy (Hartree): 0.096906
Internal energy at 0 K (Hartree): -399.473073
Internal energy at 298.15 K (Hartree): -399.463405
Enthalpy at 298.15 K (Hartree): -399.462461
Free energy at 298.15 K (Hartree): -399.507872
Heat capacity at 298.15 K (cal/mol K): 34.261
Atomization energy at 0 K (kcal/mol): -1503.4262227761
Atomization energy at 298.15 K (kcal/mol): -1509.8035967431
Atomization enthalpy at 298.15 K (kcal/mol): -1517.507524736
Atomization free energy at 298.15 K (kcal/mol): -1409.1273078011