Molecule SMILES: CCC(C)C#CC(C)C
Rotational constants A, B, C (GHz): 3.43468, 0.59613, 0.5642
Dipole moment mu (Debye): 0.0878
Isotropic polarizability alpha (Bohr^3): 99.86
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 2173.1886
Zero-point vibrational energy (Hartree): 0.226178
Internal energy at 0 K (Hartree): -352.350679
Internal energy at 298.15 K (Hartree): -352.338724
Enthalpy at 298.15 K (Hartree): -352.337779
Free energy at 298.15 K (Hartree): -352.389231
Heat capacity at 298.15 K (cal/mol K): 42.641
Atomization energy at 0 K (kcal/mol): -2337.6988107671
Atomization energy at 298.15 K (kcal/mol): -2352.4164068531
Atomization enthalpy at 298.15 K (kcal/mol): -2366.642663392
Atomization free energy at 298.15 K (kcal/mol): -2172.7787779141