Molecule SMILES: CC#CCCC1CCC1
Rotational constants A, B, C (GHz): 6.24874, 0.51508, 0.49941
Dipole moment mu (Debye): 0.1339
Isotropic polarizability alpha (Bohr^3): 96.05
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 2284.1786
Zero-point vibrational energy (Hartree): 0.204738
Internal energy at 0 K (Hartree): -351.129318
Internal energy at 298.15 K (Hartree): -351.118718
Enthalpy at 298.15 K (Hartree): -351.117773
Free energy at 298.15 K (Hartree): -351.167152
Heat capacity at 298.15 K (cal/mol K): 37.341
Atomization energy at 0 K (kcal/mol): -2199.1354109321
Atomization energy at 298.15 K (kcal/mol): -2212.9261762251
Atomization enthalpy at 298.15 K (kcal/mol): -2225.966440754
Atomization free energy at 298.15 K (kcal/mol): -2047.135788389