Molecule SMILES: COC1CC1(C#C)C#C
Rotational constants A, B, C (GHz): 2.13357, 1.3447, 1.09571
Dipole moment mu (Debye): 0.9896
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1199.369
Zero-point vibrational energy (Hartree): 0.131598
Internal energy at 0 K (Hartree): -384.59075
Internal energy at 298.15 K (Hartree): -384.581021
Enthalpy at 298.15 K (Hartree): -384.580077
Free energy at 298.15 K (Hartree): -384.625062
Heat capacity at 298.15 K (cal/mol K): 35.884
Atomization energy at 0 K (kcal/mol): -1725.5311507991
Atomization energy at 298.15 K (kcal/mol): -1734.536532458
Atomization enthalpy at 298.15 K (kcal/mol): -1744.019448466
Atomization free energy at 298.15 K (kcal/mol): -1611.178303202