Molecule SMILES: CC#CC1CCCC1
Rotational constants A, B, C (GHz): 5.98822, 0.93597, 0.85051
Dipole moment mu (Debye): 0.0959
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1409.7052
Zero-point vibrational energy (Hartree): 0.177704
Internal energy at 0 K (Hartree): -311.868619
Internal energy at 298.15 K (Hartree): -311.859524
Enthalpy at 298.15 K (Hartree): -311.85858
Free energy at 298.15 K (Hartree): -311.905064
Heat capacity at 298.15 K (cal/mol K): 31.641
Atomization energy at 0 K (kcal/mol): -1939.7351130031
Atomization energy at 298.15 K (kcal/mol): -1951.8039936001
Atomization enthalpy at 298.15 K (kcal/mol): -1963.066525132
Atomization free energy at 298.15 K (kcal/mol): -1809.361960636