Molecule SMILES: CCCC(C)CC#CC
Rotational constants A, B, C (GHz): 5.158, 0.51265, 0.49217
Dipole moment mu (Debye): 0.1907
Isotropic polarizability alpha (Bohr^3): 99.38
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 2367.3203
Zero-point vibrational energy (Hartree): 0.226033
Internal energy at 0 K (Hartree): -352.350793
Internal energy at 298.15 K (Hartree): -352.338657
Enthalpy at 298.15 K (Hartree): -352.337713
Free energy at 298.15 K (Hartree): -352.390031
Heat capacity at 298.15 K (cal/mol K): 42.19
Atomization energy at 0 K (kcal/mol): -2337.7703467931
Atomization energy at 298.15 K (kcal/mol): -2352.3743637501
Atomization enthalpy at 298.15 K (kcal/mol): -2366.601247798
Atomization free energy at 298.15 K (kcal/mol): -2173.2807851141