Molecule SMILES: CC#CC1C2CC1C2
Rotational constants A, B, C (GHz): 6.63374, 1.05507, 1.02517
Dipole moment mu (Debye): 0.2601
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1216.5867
Zero-point vibrational energy (Hartree): 0.154214
Internal energy at 0 K (Hartree): -310.595791
Internal energy at 298.15 K (Hartree): -310.587969
Enthalpy at 298.15 K (Hartree): -310.587025
Free energy at 298.15 K (Hartree): -310.629392
Heat capacity at 298.15 K (cal/mol K): 28.715
Atomization energy at 0 K (kcal/mol): -1768.8757074651
Atomization energy at 298.15 K (kcal/mol): -1779.966301531
Atomization enthalpy at 298.15 K (kcal/mol): -1790.042841053
Atomization free energy at 298.15 K (kcal/mol): -1650.088881274