Molecule SMILES: OC(CC#C)C#CC#N
Rotational constants A, B, C (GHz): 6.22536, 0.59565, 0.55497
Dipole moment mu (Debye): 3.7349
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1841.1173
Zero-point vibrational energy (Hartree): 0.098096
Internal energy at 0 K (Hartree): -399.490963
Internal energy at 298.15 K (Hartree): -399.481396
Enthalpy at 298.15 K (Hartree): -399.480452
Free energy at 298.15 K (Hartree): -399.526211
Heat capacity at 298.15 K (cal/mol K): 33.262
Atomization energy at 0 K (kcal/mol): -1514.6523587861
Atomization energy at 298.15 K (kcal/mol): -1521.0931111621
Atomization enthalpy at 298.15 K (kcal/mol): -1528.797039155
Atomization free energy at 298.15 K (kcal/mol): -1420.6351953521