Molecule SMILES: CCC(C)(C#C)C#CC
Rotational constants A, B, C (GHz): 1.91763, 1.04939, 0.96114
Dipole moment mu (Debye): 0.7422
Isotropic polarizability alpha (Bohr^3): 93.5
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1469.2801
Zero-point vibrational energy (Hartree): 0.177944
Internal energy at 0 K (Hartree): -349.90497
Internal energy at 298.15 K (Hartree): -349.893435
Enthalpy at 298.15 K (Hartree): -349.892491
Free energy at 298.15 K (Hartree): -349.942747
Heat capacity at 298.15 K (cal/mol K): 40.834
Atomization energy at 0 K (kcal/mol): -2058.697641714
Atomization energy at 298.15 K (kcal/mol): -2070.1245806041
Atomization enthalpy at 298.15 K (kcal/mol): -2081.979480632
Atomization free energy at 298.15 K (kcal/mol): -1920.0332129301