Molecule SMILES: CC1(O)CCOCOC1
Rotational constants A, B, C (GHz): 2.47547, 1.54087, 1.22726
Dipole moment mu (Debye): 2.5367
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1108.8318
Zero-point vibrational energy (Hartree): 0.183112
Internal energy at 0 K (Hartree): -461.363747
Internal energy at 298.15 K (Hartree): -461.35488
Enthalpy at 298.15 K (Hartree): -461.353936
Free energy at 298.15 K (Hartree): -461.396738
Heat capacity at 298.15 K (cal/mol K): 34.599
Atomization energy at 0 K (kcal/mol): -1936.5567799181
Atomization energy at 298.15 K (kcal/mol): -1949.656030293
Atomization enthalpy at 298.15 K (kcal/mol): -1961.510930321
Atomization free energy at 298.15 K (kcal/mol): -1794.1210220441