Molecule SMILES: CC1(C#C)C2COC12
Rotational constants A, B, C (GHz): 4.5192, 1.59308, 1.42225
Dipole moment mu (Debye): 1.2626
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 904.9368
Zero-point vibrational energy (Hartree): 0.128837
Internal energy at 0 K (Hartree): -346.522947
Internal energy at 298.15 K (Hartree): -346.515319
Enthalpy at 298.15 K (Hartree): -346.514374
Free energy at 298.15 K (Hartree): -346.554438
Heat capacity at 298.15 K (cal/mol K): 29.191
Atomization energy at 0 K (kcal/mol): -1586.83220902
Atomization energy at 298.15 K (kcal/mol): -1596.266806835
Atomization enthalpy at 298.15 K (kcal/mol): -1605.156726838
Atomization free energy at 298.15 K (kcal/mol): -1479.8362769391