Molecule SMILES: CC1CC(O)C(O1)C#C
Rotational constants A, B, C (GHz): 2.57995, 1.33527, 1.08935
Dipole moment mu (Debye): 1.616
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1181.4591
Zero-point vibrational energy (Hartree): 0.15769
Internal energy at 0 K (Hartree): -422.996208
Internal energy at 298.15 K (Hartree): -422.98696
Enthalpy at 298.15 K (Hartree): -422.986015
Free energy at 298.15 K (Hartree): -423.030346
Heat capacity at 298.15 K (cal/mol K): 34.812
Atomization energy at 0 K (kcal/mol): -1842.9412222441
Atomization energy at 298.15 K (kcal/mol): -1854.024913711
Atomization enthalpy at 298.15 K (kcal/mol): -1864.6931942201
Atomization free energy at 298.15 K (kcal/mol): -1714.852202637