Molecule SMILES: C#CCCC1CCC=C1
Rotational constants A, B, C (GHz): 5.3559, 0.69035, 0.64354
Dipole moment mu (Debye): 0.9334
Isotropic polarizability alpha (Bohr^3): 91.1
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1753.3658
Zero-point vibrational energy (Hartree): 0.18229
Internal energy at 0 K (Hartree): -349.937713
Internal energy at 298.15 K (Hartree): -349.928403
Enthalpy at 298.15 K (Hartree): -349.927458
Free energy at 298.15 K (Hartree): -349.972634
Heat capacity at 298.15 K (cal/mol K): 34.782
Atomization energy at 0 K (kcal/mol): -2079.244168901
Atomization energy at 298.15 K (kcal/mol): -2092.0673153161
Atomization enthalpy at 298.15 K (kcal/mol): -2103.921587835
Atomization free energy at 298.15 K (kcal/mol): -1938.7875744131