Molecule SMILES: C#CCCC1CC2CC12
Rotational constants A, B, C (GHz): 4.86561, 0.72993, 0.69798
Dipole moment mu (Debye): 1.0658
Isotropic polarizability alpha (Bohr^3): 88.47
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1658.1076
Zero-point vibrational energy (Hartree): 0.182015
Internal energy at 0 K (Hartree): -349.892566
Internal energy at 298.15 K (Hartree): -349.883526
Enthalpy at 298.15 K (Hartree): -349.882582
Free energy at 298.15 K (Hartree): -349.926888
Heat capacity at 298.15 K (cal/mol K): 34.561
Atomization energy at 0 K (kcal/mol): -2050.914020078
Atomization energy at 298.15 K (kcal/mol): -2063.9065939231
Atomization enthalpy at 298.15 K (kcal/mol): -2075.761493951
Atomization free energy at 298.15 K (kcal/mol): -1910.0815476991