Molecule SMILES: CC1(C)CCC1(C)C#C
Rotational constants A, B, C (GHz): 2.07429, 1.45195, 1.31821
Dipole moment mu (Debye): 0.6307
Isotropic polarizability alpha (Bohr^3): 91.33
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1179.5138
Zero-point vibrational energy (Hartree): 0.20303
Internal energy at 0 K (Hartree): -351.124783
Internal energy at 298.15 K (Hartree): -351.114616
Enthalpy at 298.15 K (Hartree): -351.113671
Free energy at 298.15 K (Hartree): -351.158614
Heat capacity at 298.15 K (cal/mol K): 40.067
Atomization energy at 0 K (kcal/mol): -2196.289657617
Atomization energy at 298.15 K (kcal/mol): -2210.3521343071
Atomization enthalpy at 298.15 K (kcal/mol): -2223.392398836
Atomization free energy at 298.15 K (kcal/mol): -2041.7781165471