Molecule SMILES: CCC(CC#CC)C#C
Rotational constants A, B, C (GHz): 2.81881, 0.76072, 0.62295
Dipole moment mu (Debye): 0.8573
Isotropic polarizability alpha (Bohr^3): 94.51
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1834.5364
Zero-point vibrational energy (Hartree): 0.178784
Internal energy at 0 K (Hartree): -349.908447
Internal energy at 298.15 K (Hartree): -349.897048
Enthalpy at 298.15 K (Hartree): -349.896104
Free energy at 298.15 K (Hartree): -349.946773
Heat capacity at 298.15 K (cal/mol K): 39.641
Atomization energy at 0 K (kcal/mol): -2060.8794905071
Atomization energy at 298.15 K (kcal/mol): -2072.3917706211
Atomization enthalpy at 298.15 K (kcal/mol): -2084.246670649
Atomization free energy at 298.15 K (kcal/mol): -1922.5595641641