Molecule SMILES: OC(CC#CC#N)C#N
Rotational constants A, B, C (GHz): 6.98971, 0.58484, 0.5516
Dipole moment mu (Debye): 2.2764
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.3005
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1818.7426
Zero-point vibrational energy (Hartree): 0.08782
Internal energy at 0 K (Hartree): -415.596016
Internal energy at 298.15 K (Hartree): -415.586851
Enthalpy at 298.15 K (Hartree): -415.585907
Free energy at 298.15 K (Hartree): -415.631053
Heat capacity at 298.15 K (cal/mol K): 31.166
Atomization energy at 0 K (kcal/mol): -1431.9698904191
Atomization energy at 298.15 K (kcal/mol): -1437.7737211601
Atomization enthalpy at 298.15 K (kcal/mol): -1444.884653148
Atomization free energy at 298.15 K (kcal/mol): -1344.197696553