Molecule SMILES: CCCC(CC)C#CC
Rotational constants A, B, C (GHz): 1.96287, 0.78367, 0.58305
Dipole moment mu (Debye): 0.1468
Isotropic polarizability alpha (Bohr^3): 99.29
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 2033.8674
Zero-point vibrational energy (Hartree): 0.225942
Internal energy at 0 K (Hartree): -352.350308
Internal energy at 298.15 K (Hartree): -352.337984
Enthalpy at 298.15 K (Hartree): -352.33704
Free energy at 298.15 K (Hartree): -352.392213
Heat capacity at 298.15 K (cal/mol K): 42.318
Atomization energy at 0 K (kcal/mol): -2337.466004928
Atomization energy at 298.15 K (kcal/mol): -2351.9520501931
Atomization enthalpy at 298.15 K (kcal/mol): -2366.178934241
Atomization free energy at 298.15 K (kcal/mol): -2174.6500097521