Molecule SMILES: CCCC(C)C(C)C#C
Rotational constants A, B, C (GHz): 3.21069, 0.7644, 0.64956
Dipole moment mu (Debye): 0.6577
Isotropic polarizability alpha (Bohr^3): 95.85
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1819.6341
Zero-point vibrational energy (Hartree): 0.225746
Internal energy at 0 K (Hartree): -352.337533
Internal energy at 298.15 K (Hartree): -352.325859
Enthalpy at 298.15 K (Hartree): -352.324915
Free energy at 298.15 K (Hartree): -352.374657
Heat capacity at 298.15 K (cal/mol K): 42.736
Atomization energy at 0 K (kcal/mol): -2329.4495774531
Atomization energy at 298.15 K (kcal/mol): -2344.3435035681
Atomization enthalpy at 298.15 K (kcal/mol): -2358.570387616
Atomization free energy at 298.15 K (kcal/mol): -2163.6334617481