Molecule SMILES: C#CCCC1CC=CC1
Rotational constants A, B, C (GHz): 5.40631, 0.69657, 0.64542
Dipole moment mu (Debye): 0.7465
Isotropic polarizability alpha (Bohr^3): 89.89
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1732.8727
Zero-point vibrational energy (Hartree): 0.182225
Internal energy at 0 K (Hartree): -349.937886
Internal energy at 298.15 K (Hartree): -349.928629
Enthalpy at 298.15 K (Hartree): -349.927685
Free energy at 298.15 K (Hartree): -349.972696
Heat capacity at 298.15 K (cal/mol K): 34.738
Atomization energy at 0 K (kcal/mol): -2079.352727958
Atomization energy at 298.15 K (kcal/mol): -2092.2091323501
Atomization enthalpy at 298.15 K (kcal/mol): -2104.064032378
Atomization free energy at 298.15 K (kcal/mol): -1938.826479971