Molecule SMILES: CC(O)C1COC(C)O1
Rotational constants A, B, C (GHz): 2.87124, 1.14599, 1.03607
Dipole moment mu (Debye): 1.7878
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3411
Electronic spatial extent r2 (Bohr^2): 1281.8439
Zero-point vibrational energy (Hartree): 0.181579
Internal energy at 0 K (Hartree): -461.375191
Internal energy at 298.15 K (Hartree): -461.365583
Enthalpy at 298.15 K (Hartree): -461.364639
Free energy at 298.15 K (Hartree): -461.410044
Heat capacity at 298.15 K (cal/mol K): 35.444
Atomization energy at 0 K (kcal/mol): -1943.737992914
Atomization energy at 298.15 K (kcal/mol): -1956.37225912
Atomization enthalpy at 298.15 K (kcal/mol): -1968.227159148
Atomization free energy at 298.15 K (kcal/mol): -1802.470656798