Molecule SMILES: OC1(C#C)C2OCOC12
Rotational constants A, B, C (GHz): 3.9086, 1.23086, 1.20548
Dipole moment mu (Debye): 1.474
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1051.2117
Zero-point vibrational energy (Hartree): 0.110668
Internal energy at 0 K (Hartree): -457.68473
Internal energy at 298.15 K (Hartree): -457.676555
Enthalpy at 298.15 K (Hartree): -457.67561
Free energy at 298.15 K (Hartree): -457.717341
Heat capacity at 298.15 K (cal/mol K): 30.526
Atomization energy at 0 K (kcal/mol): -1511.4953610071
Atomization energy at 298.15 K (kcal/mol): -1519.697531146
Atomization enthalpy at 298.15 K (kcal/mol): -1527.993827635
Atomization free energy at 298.15 K (kcal/mol): -1408.934035029