Molecule SMILES: COC1(CCC1)C#C
Rotational constants A, B, C (GHz): 2.60185, 1.99709, 1.43541
Dipole moment mu (Debye): 0.9857
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 951.589
Zero-point vibrational energy (Hartree): 0.151791
Internal energy at 0 K (Hartree): -347.748112
Internal energy at 298.15 K (Hartree): -347.739544
Enthalpy at 298.15 K (Hartree): -347.7386
Free energy at 298.15 K (Hartree): -347.780892
Heat capacity at 298.15 K (cal/mol K): 31.848
Atomization energy at 0 K (kcal/mol): -1727.782653091
Atomization energy at 298.15 K (kcal/mol): -1738.404497934
Atomization enthalpy at 298.15 K (kcal/mol): -1748.481037456
Atomization free energy at 298.15 K (kcal/mol): -1608.224618339