Molecule SMILES: CCC(CC#C)C#CC
Rotational constants A, B, C (GHz): 2.42338, 0.83254, 0.64282
Dipole moment mu (Debye): 0.8619
Isotropic polarizability alpha (Bohr^3): 94.61
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1777.577
Zero-point vibrational energy (Hartree): 0.178728
Internal energy at 0 K (Hartree): -349.908429
Internal energy at 298.15 K (Hartree): -349.897007
Enthalpy at 298.15 K (Hartree): -349.896063
Free energy at 298.15 K (Hartree): -349.947144
Heat capacity at 298.15 K (cal/mol K): 39.668
Atomization energy at 0 K (kcal/mol): -2060.8681953451
Atomization energy at 298.15 K (kcal/mol): -2072.366042752
Atomization enthalpy at 298.15 K (kcal/mol): -2084.22094278
Atomization free energy at 298.15 K (kcal/mol): -1922.792370003