Molecule SMILES: COC1(CC1O)C#CC
Rotational constants A, B, C (GHz): 2.46754, 1.00722, 0.82317
Dipole moment mu (Debye): 2.7139
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1479.8297
Zero-point vibrational energy (Hartree): 0.15548
Internal energy at 0 K (Hartree): -422.969762
Internal energy at 298.15 K (Hartree): -422.959192
Enthalpy at 298.15 K (Hartree): -422.958247
Free energy at 298.15 K (Hartree): -423.006311
Heat capacity at 298.15 K (cal/mol K): 37.107
Atomization energy at 0 K (kcal/mol): -1826.3461192301
Atomization energy at 298.15 K (kcal/mol): -1836.600243799
Atomization enthalpy at 298.15 K (kcal/mol): -1847.268524308
Atomization free energy at 298.15 K (kcal/mol): -1699.7700238221