Molecule SMILES: CCCCC1(CC1)C#C
Rotational constants A, B, C (GHz): 2.67194, 0.82161, 0.69712
Dipole moment mu (Debye): 0.6878
Isotropic polarizability alpha (Bohr^3): 92.78
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1738.4529
Zero-point vibrational energy (Hartree): 0.203386
Internal energy at 0 K (Hartree): -351.121055
Internal energy at 298.15 K (Hartree): -351.110449
Enthalpy at 298.15 K (Hartree): -351.109505
Free energy at 298.15 K (Hartree): -351.157205
Heat capacity at 298.15 K (cal/mol K): 39.297
Atomization energy at 0 K (kcal/mol): -2193.9503040651
Atomization energy at 298.15 K (kcal/mol): -2207.7373043041
Atomization enthalpy at 298.15 K (kcal/mol): -2220.778196342
Atomization free energy at 298.15 K (kcal/mol): -2040.893956366