Molecule SMILES: CCC#CCCC1CC1
Rotational constants A, B, C (GHz): 6.70336, 0.45299, 0.4492
Dipole moment mu (Debye): 0.1574
Isotropic polarizability alpha (Bohr^3): 96.69
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 2547.5852
Zero-point vibrational energy (Hartree): 0.204466
Internal energy at 0 K (Hartree): -351.126396
Internal energy at 298.15 K (Hartree): -351.115589
Enthalpy at 298.15 K (Hartree): -351.114645
Free energy at 298.15 K (Hartree): -351.165307
Heat capacity at 298.15 K (cal/mol K): 38.19
Atomization energy at 0 K (kcal/mol): -2197.301829634
Atomization energy at 298.15 K (kcal/mol): -2210.9627005641
Atomization enthalpy at 298.15 K (kcal/mol): -2224.003592602
Atomization free energy at 298.15 K (kcal/mol): -2045.978034284