Molecule SMILES: COC1CCCC1C#C
Rotational constants A, B, C (GHz): 2.12347, 1.43447, 1.04406
Dipole moment mu (Debye): 1.6177
Isotropic polarizability alpha (Bohr^3): 83.86
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1253.0246
Zero-point vibrational energy (Hartree): 0.181946
Internal energy at 0 K (Hartree): -387.059395
Internal energy at 298.15 K (Hartree): -387.049789
Enthalpy at 298.15 K (Hartree): -387.048844
Free energy at 298.15 K (Hartree): -387.094256
Heat capacity at 298.15 K (cal/mol K): 35.361
Atomization energy at 0 K (kcal/mol): -2018.924866276
Atomization energy at 298.15 K (kcal/mol): -2031.561642518
Atomization enthalpy at 298.15 K (kcal/mol): -2043.415915037
Atomization free energy at 298.15 K (kcal/mol): -1878.174597576