Molecule SMILES: CC(C)CC(C#C)C#C
Rotational constants A, B, C (GHz): 2.20989, 0.98692, 0.8118
Dipole moment mu (Debye): 0.7201
Isotropic polarizability alpha (Bohr^3): 90.54
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1532.81
Zero-point vibrational energy (Hartree): 0.178377
Internal energy at 0 K (Hartree): -349.891868
Internal energy at 298.15 K (Hartree): -349.880973
Enthalpy at 298.15 K (Hartree): -349.880029
Free energy at 298.15 K (Hartree): -349.928077
Heat capacity at 298.15 K (cal/mol K): 40.08
Atomization energy at 0 K (kcal/mol): -2050.476018796
Atomization energy at 298.15 K (kcal/mol): -2062.3045634461
Atomization enthalpy at 298.15 K (kcal/mol): -2074.159463474
Atomization free energy at 298.15 K (kcal/mol): -1910.8276559