Molecule SMILES: C1CCCC#CCCC1
Rotational constants A, B, C (GHz): 2.11103, 1.56557, 0.99603
Dipole moment mu (Debye): 0.8465
Isotropic polarizability alpha (Bohr^3): 91.54
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1266.7237
Zero-point vibrational energy (Hartree): 0.208539
Internal energy at 0 K (Hartree): -351.139557
Internal energy at 298.15 K (Hartree): -351.130688
Enthalpy at 298.15 K (Hartree): -351.129744
Free energy at 298.15 K (Hartree): -351.17259
Heat capacity at 298.15 K (cal/mol K): 35.008
Atomization energy at 0 K (kcal/mol): -2205.5604755831
Atomization energy at 298.15 K (kcal/mol): -2220.4374589551
Atomization enthalpy at 298.15 K (kcal/mol): -2233.478350993
Atomization free energy at 298.15 K (kcal/mol): -2050.5481823311