Molecule SMILES: CC(C)CC(C)CC#C
Rotational constants A, B, C (GHz): 3.67168, 0.6645, 0.65171
Dipole moment mu (Debye): 0.7459
Isotropic polarizability alpha (Bohr^3): 95.53
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1880.9215
Zero-point vibrational energy (Hartree): 0.225592
Internal energy at 0 K (Hartree): -352.33971
Internal energy at 298.15 K (Hartree): -352.328124
Enthalpy at 298.15 K (Hartree): -352.32718
Free energy at 298.15 K (Hartree): -352.376814
Heat capacity at 298.15 K (cal/mol K): 42.672
Atomization energy at 0 K (kcal/mol): -2330.8156645461
Atomization energy at 298.15 K (kcal/mol): -2345.7648114531
Atomization enthalpy at 298.15 K (kcal/mol): -2359.991695501
Atomization free energy at 298.15 K (kcal/mol): -2164.9869986611