Molecule SMILES: O=C1CC(C#C)C1C#C
Rotational constants A, B, C (GHz): 1.97953, 1.65706, 1.06077
Dipole moment mu (Debye): 2.4177
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1128.3831
Zero-point vibrational energy (Hartree): 0.108943
Internal energy at 0 K (Hartree): -383.423155
Internal energy at 298.15 K (Hartree): -383.414312
Enthalpy at 298.15 K (Hartree): -383.413368
Free energy at 298.15 K (Hartree): -383.457271
Heat capacity at 298.15 K (cal/mol K): 32.607
Atomization energy at 0 K (kcal/mol): -1620.7063998581
Atomization energy at 298.15 K (kcal/mol): -1628.490649003
Atomization enthalpy at 298.15 K (kcal/mol): -1636.787573001
Atomization free energy at 298.15 K (kcal/mol): -1519.6015222691