Molecule SMILES: C1CC#CCOCOC1
Rotational constants A, B, C (GHz): 2.6006, 1.57351, 1.07281
Dipole moment mu (Debye): 0.9976
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1133.729
Zero-point vibrational energy (Hartree): 0.160688
Internal energy at 0 K (Hartree): -422.980358
Internal energy at 298.15 K (Hartree): -422.972061
Enthalpy at 298.15 K (Hartree): -422.971117
Free energy at 298.15 K (Hartree): -423.012992
Heat capacity at 298.15 K (cal/mol K): 31.661
Atomization energy at 0 K (kcal/mol): -1832.9952045941
Atomization energy at 298.15 K (kcal/mol): -1844.6756571201
Atomization enthalpy at 298.15 K (kcal/mol): -1855.344565138
Atomization free energy at 298.15 K (kcal/mol): -1703.962411451