Molecule SMILES: CC1CC1C#CCC#C
Rotational constants A, B, C (GHz): 3.11017, 0.77307, 0.66561
Dipole moment mu (Debye): 0.6491
Isotropic polarizability alpha (Bohr^3): 90.67
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1711.4397
Zero-point vibrational energy (Hartree): 0.15666
Internal energy at 0 K (Hartree): -348.682286
Internal energy at 298.15 K (Hartree): -348.672195
Enthalpy at 298.15 K (Hartree): -348.671251
Free energy at 298.15 K (Hartree): -348.719191
Heat capacity at 298.15 K (cal/mol K): 36.259
Atomization energy at 0 K (kcal/mol): -1919.304047472
Atomization energy at 298.15 K (kcal/mol): -1929.8600038701
Atomization enthalpy at 298.15 K (kcal/mol): -1940.528911888
Atomization free energy at 298.15 K (kcal/mol): -1793.4633926121