Molecule SMILES: CC#CC1CC1C
Rotational constants A, B, C (GHz): 5.43273, 1.3998, 1.21945
Dipole moment mu (Debye): 0.1951
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1027.7749
Zero-point vibrational energy (Hartree): 0.146878
Internal energy at 0 K (Hartree): -272.554773
Internal energy at 298.15 K (Hartree): -272.546341
Enthalpy at 298.15 K (Hartree): -272.545397
Free energy at 298.15 K (Hartree): -272.588942
Heat capacity at 298.15 K (cal/mol K): 29.255
Atomization energy at 0 K (kcal/mol): -1646.984594251
Atomization energy at 298.15 K (kcal/mol): -1656.803227574
Atomization enthalpy at 298.15 K (kcal/mol): -1666.2873986
Atomization free energy at 298.15 K (kcal/mol): -1537.681311577