Molecule SMILES: CCCC#CC1CCC1
Rotational constants A, B, C (GHz): 6.98291, 0.48595, 0.47814
Dipole moment mu (Debye): 0.0547
Isotropic polarizability alpha (Bohr^3): 98.09
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 2424.1742
Zero-point vibrational energy (Hartree): 0.205234
Internal energy at 0 K (Hartree): -351.130057
Internal energy at 298.15 K (Hartree): -351.119637
Enthalpy at 298.15 K (Hartree): -351.118693
Free energy at 298.15 K (Hartree): -351.168224
Heat capacity at 298.15 K (cal/mol K): 37.172
Atomization energy at 0 K (kcal/mol): -2199.5991400831
Atomization energy at 298.15 K (kcal/mol): -2213.5028569961
Atomization enthalpy at 298.15 K (kcal/mol): -2226.543749034
Atomization free energy at 298.15 K (kcal/mol): -2047.8084780371