Molecule SMILES: CCC(C#C)C(O)C#N
Rotational constants A, B, C (GHz): 2.19377, 1.22286, 0.83799
Dipole moment mu (Debye): 3.2514
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1366.9761
Zero-point vibrational energy (Hartree): 0.144568
Internal energy at 0 K (Hartree): -401.924499
Internal energy at 298.15 K (Hartree): -401.914172
Enthalpy at 298.15 K (Hartree): -401.913228
Free energy at 298.15 K (Hartree): -401.960041
Heat capacity at 298.15 K (cal/mol K): 36.818
Atomization energy at 0 K (kcal/mol): -1786.0148607821
Atomization energy at 298.15 K (kcal/mol): -1795.5329172941
Atomization enthalpy at 298.15 K (kcal/mol): -1805.608829307
Atomization free energy at 298.15 K (kcal/mol): -1665.4402614501