Molecule SMILES: COC12CC1OC2C#C
Rotational constants A, B, C (GHz): 2.22204, 1.5734, 1.11889
Dipole moment mu (Debye): 2.2095
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1122.6444
Zero-point vibrational energy (Hartree): 0.132903
Internal energy at 0 K (Hartree): -421.724568
Internal energy at 298.15 K (Hartree): -421.715725
Enthalpy at 298.15 K (Hartree): -421.714781
Free energy at 298.15 K (Hartree): -421.758274
Heat capacity at 298.15 K (cal/mol K): 32.699
Atomization energy at 0 K (kcal/mol): -1672.827297398
Atomization energy at 298.15 K (kcal/mol): -1682.3880245221
Atomization enthalpy at 298.15 K (kcal/mol): -1691.87094053
Atomization free energy at 298.15 K (kcal/mol): -1557.838155675