Molecule SMILES: OC(CCC#N)CC#C
Rotational constants A, B, C (GHz): 6.51072, 0.58777, 0.55862
Dipole moment mu (Debye): 3.4857
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1885.221
Zero-point vibrational energy (Hartree): 0.144814
Internal energy at 0 K (Hartree): -401.93058
Internal energy at 298.15 K (Hartree): -401.920327
Enthalpy at 298.15 K (Hartree): -401.919382
Free energy at 298.15 K (Hartree): -401.966658
Heat capacity at 298.15 K (cal/mol K): 36.19
Atomization energy at 0 K (kcal/mol): -1789.8307430111
Atomization energy at 298.15 K (kcal/mol): -1799.3952351891
Atomization enthalpy at 298.15 K (kcal/mol): -1809.470519693
Atomization free energy at 298.15 K (kcal/mol): -1669.592488503