Molecule SMILES: COC1C(C#C)C1(C)C
Rotational constants A, B, C (GHz): 1.92479, 1.45883, 1.07173
Dipole moment mu (Debye): 1.0363
Isotropic polarizability alpha (Bohr^3): 86.94
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1265.8269
Zero-point vibrational energy (Hartree): 0.178497
Internal energy at 0 K (Hartree): -387.04004
Internal energy at 298.15 K (Hartree): -387.029425
Enthalpy at 298.15 K (Hartree): -387.028481
Free energy at 298.15 K (Hartree): -387.075021
Heat capacity at 298.15 K (cal/mol K): 39.049
Atomization energy at 0 K (kcal/mol): -2006.779429581
Atomization energy at 298.15 K (kcal/mol): -2018.783049242
Atomization enthalpy at 298.15 K (kcal/mol): -2030.63794927
Atomization free energy at 298.15 K (kcal/mol): -1866.1044619611