Molecule SMILES: COC1CCC1C#C
Rotational constants A, B, C (GHz): 2.90833, 1.70383, 1.22739
Dipole moment mu (Debye): 1.7007
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1032.0588
Zero-point vibrational energy (Hartree): 0.152085
Internal energy at 0 K (Hartree): -347.746599
Internal energy at 298.15 K (Hartree): -347.737987
Enthalpy at 298.15 K (Hartree): -347.737043
Free energy at 298.15 K (Hartree): -347.7799
Heat capacity at 298.15 K (cal/mol K): 31.367
Atomization energy at 0 K (kcal/mol): -1726.833231974
Atomization energy at 298.15 K (kcal/mol): -1737.427466421
Atomization enthalpy at 298.15 K (kcal/mol): -1747.504005943
Atomization free energy at 298.15 K (kcal/mol): -1607.602129411