Molecule SMILES: C1CC=CCCC#CC1
Rotational constants A, B, C (GHz): 2.61571, 1.46711, 1.02561
Dipole moment mu (Debye): 0.6577
Isotropic polarizability alpha (Bohr^3): 90.91
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1210.8684
Zero-point vibrational energy (Hartree): 0.184393
Internal energy at 0 K (Hartree): -349.927608
Internal energy at 298.15 K (Hartree): -349.919073
Enthalpy at 298.15 K (Hartree): -349.918129
Free energy at 298.15 K (Hartree): -349.960247
Heat capacity at 298.15 K (cal/mol K): 33.647
Atomization energy at 0 K (kcal/mol): -2072.9031904561
Atomization energy at 298.15 K (kcal/mol): -2086.2126563461
Atomization enthalpy at 298.15 K (kcal/mol): -2098.067556374
Atomization free energy at 298.15 K (kcal/mol): -1931.01462043