Molecule SMILES: CCCC(C)C#C
Rotational constants A, B, C (GHz): 5.08349, 1.28041, 1.08099
Dipole moment mu (Debye): 0.7621
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1124.1845
Zero-point vibrational energy (Hartree): 0.169345
Internal energy at 0 K (Hartree): -273.762417
Internal energy at 298.15 K (Hartree): -273.753418
Enthalpy at 298.15 K (Hartree): -273.752474
Free energy at 298.15 K (Hartree): -273.795788
Heat capacity at 298.15 K (cal/mol K): 32.351
Atomization energy at 0 K (kcal/mol): -1776.940453133
Atomization energy at 298.15 K (kcal/mol): -1788.1803943411
Atomization enthalpy at 298.15 K (kcal/mol): -1798.850557377
Atomization free energy at 298.15 K (kcal/mol): -1653.765456505