Molecule SMILES: COC1CC(CO1)C#C
Rotational constants A, B, C (GHz): 4.46991, 0.92262, 0.85784
Dipole moment mu (Debye): 0.296
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0501
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1387.8402
Zero-point vibrational energy (Hartree): 0.158299
Internal energy at 0 K (Hartree): -422.995703
Internal energy at 298.15 K (Hartree): -422.986442
Enthalpy at 298.15 K (Hartree): -422.985498
Free energy at 298.15 K (Hartree): -423.030229
Heat capacity at 298.15 K (cal/mol K): 33.651
Atomization energy at 0 K (kcal/mol): -1842.6243301991
Atomization energy at 298.15 K (kcal/mol): -1853.6998640491
Atomization enthalpy at 298.15 K (kcal/mol): -1864.368772067
Atomization free energy at 298.15 K (kcal/mol): -1714.7787840841