Molecule SMILES: CCCC(C)(C#C)C#C
Rotational constants A, B, C (GHz): 2.06118, 1.08384, 0.90907
Dipole moment mu (Debye): 0.6733
Isotropic polarizability alpha (Bohr^3): 90.76
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1447.7816
Zero-point vibrational energy (Hartree): 0.178081
Internal energy at 0 K (Hartree): -349.891674
Internal energy at 298.15 K (Hartree): -349.880647
Enthalpy at 298.15 K (Hartree): -349.879703
Free energy at 298.15 K (Hartree): -349.927476
Heat capacity at 298.15 K (cal/mol K): 40.673
Atomization energy at 0 K (kcal/mol): -2050.3542820501
Atomization energy at 298.15 K (kcal/mol): -2062.0999955121
Atomization enthalpy at 298.15 K (kcal/mol): -2073.95489554
Atomization free energy at 298.15 K (kcal/mol): -1910.4505229911