Molecule SMILES: COC1CC1(O)C#CC
Rotational constants A, B, C (GHz): 3.12843, 0.82473, 0.79531
Dipole moment mu (Debye): 1.9707
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1572.8246
Zero-point vibrational energy (Hartree): 0.15514
Internal energy at 0 K (Hartree): -422.967507
Internal energy at 298.15 K (Hartree): -422.956757
Enthalpy at 298.15 K (Hartree): -422.955813
Free energy at 298.15 K (Hartree): -423.004987
Heat capacity at 298.15 K (cal/mol K): 37.297
Atomization energy at 0 K (kcal/mol): -1824.9310864351
Atomization energy at 298.15 K (kcal/mol): -1835.072259384
Atomization enthalpy at 298.15 K (kcal/mol): -1845.741167402
Atomization free energy at 298.15 K (kcal/mol): -1698.9392019061