Molecule SMILES: COC1(C#C)C2COC12
Rotational constants A, B, C (GHz): 2.64676, 1.54024, 1.16849
Dipole moment mu (Debye): 1.0516
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1078.7843
Zero-point vibrational energy (Hartree): 0.133345
Internal energy at 0 K (Hartree): -421.724257
Internal energy at 298.15 K (Hartree): -421.715569
Enthalpy at 298.15 K (Hartree): -421.714625
Free energy at 298.15 K (Hartree): -421.757498
Heat capacity at 298.15 K (cal/mol K): 32.372
Atomization energy at 0 K (kcal/mol): -1672.6321420991
Atomization energy at 298.15 K (kcal/mol): -1682.2901331181
Atomization enthalpy at 298.15 K (kcal/mol): -1691.773049126
Atomization free energy at 298.15 K (kcal/mol): -1557.351208691