Molecule SMILES: CC1(CCCCC1)C#C
Rotational constants A, B, C (GHz): 2.17992, 1.37387, 1.29137
Dipole moment mu (Debye): 0.5099
Isotropic polarizability alpha (Bohr^3): 90.53
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1193.5684
Zero-point vibrational energy (Hartree): 0.206497
Internal energy at 0 K (Hartree): -351.154768
Internal energy at 298.15 K (Hartree): -351.145597
Enthalpy at 298.15 K (Hartree): -351.144652
Free energy at 298.15 K (Hartree): -351.187795
Heat capacity at 298.15 K (cal/mol K): 36.887
Atomization energy at 0 K (kcal/mol): -2215.105514982
Atomization energy at 298.15 K (kcal/mol): -2229.7929906361
Atomization enthalpy at 298.15 K (kcal/mol): -2242.833255165
Atomization free energy at 298.15 K (kcal/mol): -2060.0894566761