Molecule SMILES: COC1CC1(O)C#C
Rotational constants A, B, C (GHz): 3.58534, 1.38815, 1.34215
Dipole moment mu (Debye): 1.0483
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 998.4111
Zero-point vibrational energy (Hartree): 0.126822
Internal energy at 0 K (Hartree): -383.667266
Internal energy at 298.15 K (Hartree): -383.658407
Enthalpy at 298.15 K (Hartree): -383.657463
Free energy at 298.15 K (Hartree): -383.700328
Heat capacity at 298.15 K (cal/mol K): 32.264
Atomization energy at 0 K (kcal/mol): -1540.717827628
Atomization energy at 298.15 K (kcal/mol): -1549.3793343551
Atomization enthalpy at 298.15 K (kcal/mol): -1558.269881867
Atomization free energy at 298.15 K (kcal/mol): -1434.4516885141