Molecule SMILES: CCC(C)(CC#C)C#C
Rotational constants A, B, C (GHz): 2.25917, 1.18729, 1.011
Dipole moment mu (Debye): 0.1906
Isotropic polarizability alpha (Bohr^3): 90.16
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1311.4677
Zero-point vibrational energy (Hartree): 0.178106
Internal energy at 0 K (Hartree): -349.896881
Internal energy at 298.15 K (Hartree): -349.885994
Enthalpy at 298.15 K (Hartree): -349.885049
Free energy at 298.15 K (Hartree): -349.93234
Heat capacity at 298.15 K (cal/mol K): 40.595
Atomization energy at 0 K (kcal/mol): -2053.6217214131
Atomization energy at 298.15 K (kcal/mol): -2065.4552861351
Atomization enthalpy at 298.15 K (kcal/mol): -2077.309558654
Atomization free energy at 298.15 K (kcal/mol): -1913.5027267671