Molecule SMILES: C#CC#CCCC1CC1
Rotational constants A, B, C (GHz): 7.90387, 0.48149, 0.47262
Dipole moment mu (Debye): 1.4473
Isotropic polarizability alpha (Bohr^3): 99.27
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 2281.2878
Zero-point vibrational energy (Hartree): 0.157338
Internal energy at 0 K (Hartree): -348.69235
Internal energy at 298.15 K (Hartree): -348.682584
Enthalpy at 298.15 K (Hartree): -348.68164
Free energy at 298.15 K (Hartree): -348.728005
Heat capacity at 298.15 K (cal/mol K): 35.545
Atomization energy at 0 K (kcal/mol): -1925.619298048
Atomization energy at 298.15 K (kcal/mol): -1936.3791948711
Atomization enthalpy at 298.15 K (kcal/mol): -1947.048102889
Atomization free energy at 298.15 K (kcal/mol): -1798.9942569381