Molecule SMILES: CC1OCOC1(C)C#C
Rotational constants A, B, C (GHz): 2.22082, 1.56806, 1.30698
Dipole moment mu (Debye): 1.1542
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1090.5476
Zero-point vibrational energy (Hartree): 0.156982
Internal energy at 0 K (Hartree): -422.995774
Internal energy at 298.15 K (Hartree): -422.986425
Enthalpy at 298.15 K (Hartree): -422.985481
Free energy at 298.15 K (Hartree): -423.030083
Heat capacity at 298.15 K (cal/mol K): 34.949
Atomization energy at 0 K (kcal/mol): -1842.668883338
Atomization energy at 298.15 K (kcal/mol): -1853.6891963961
Atomization enthalpy at 298.15 K (kcal/mol): -1864.358104414
Atomization free energy at 298.15 K (kcal/mol): -1714.68716777