Molecule SMILES: CC1(C)C2OCOC12
Rotational constants A, B, C (GHz): 3.91968, 1.71161, 1.68205
Dipole moment mu (Debye): 1.1363
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0953
HOMO-LUMO gap (Hartree): 0.3376
Electronic spatial extent r2 (Bohr^2): 878.087
Zero-point vibrational energy (Hartree): 0.153181
Internal energy at 0 K (Hartree): -384.920441
Internal energy at 298.15 K (Hartree): -384.912612
Enthalpy at 298.15 K (Hartree): -384.911668
Free energy at 298.15 K (Hartree): -384.952233
Heat capacity at 298.15 K (cal/mol K): 29.398
Atomization energy at 0 K (kcal/mol): -1699.244798789
Atomization energy at 298.15 K (kcal/mol): -1710.3297452741
Atomization enthalpy at 298.15 K (kcal/mol): -1720.406284796
Atomization free energy at 298.15 K (kcal/mol): -1578.810761473