Molecule SMILES: CC(C)C#CC(C)C
Rotational constants A, B, C (GHz): 3.88087, 0.82815, 0.79671
Dipole moment mu (Debye): 0.0117
Isotropic polarizability alpha (Bohr^3): 88.31
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1610.3883
Zero-point vibrational energy (Hartree): 0.197718
Internal energy at 0 K (Hartree): -313.063395
Internal energy at 298.15 K (Hartree): -313.05277
Enthalpy at 298.15 K (Hartree): -313.051826
Free energy at 298.15 K (Hartree): -313.100006
Heat capacity at 298.15 K (cal/mol K): 37.747
Atomization energy at 0 K (kcal/mol): -2061.616186073
Atomization energy at 298.15 K (kcal/mol): -2074.5020833881
Atomization enthalpy at 298.15 K (kcal/mol): -2086.95060693
Atomization free energy at 298.15 K (kcal/mol): -1917.9762384281