Molecule SMILES: COC12CC1(CC2)C#C
Rotational constants A, B, C (GHz): 2.52224, 1.35235, 1.05508
Dipole moment mu (Debye): 1.7296
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1211.5919
Zero-point vibrational energy (Hartree): 0.157062
Internal energy at 0 K (Hartree): -385.818546
Internal energy at 298.15 K (Hartree): -385.809361
Enthalpy at 298.15 K (Hartree): -385.808417
Free energy at 298.15 K (Hartree): -385.852529
Heat capacity at 298.15 K (cal/mol K): 34.526
Atomization energy at 0 K (kcal/mol): -1868.1325710491
Atomization energy at 298.15 K (kcal/mol): -1879.2564230921
Atomization enthalpy at 298.15 K (kcal/mol): -1889.92533111
Atomization free energy at 298.15 K (kcal/mol): -1740.2023112191