Molecule SMILES: CC(C)(C1COC1)OC
Rotational constants A, B, C (GHz): 2.47088, 1.16278, 1.11625
Dipole moment mu (Debye): 3.0975
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1284.9254
Zero-point vibrational energy (Hartree): 0.20318
Internal energy at 0 K (Hartree): -425.397025
Internal energy at 298.15 K (Hartree): -425.386525
Enthalpy at 298.15 K (Hartree): -425.385581
Free energy at 298.15 K (Hartree): -425.432595
Heat capacity at 298.15 K (cal/mol K): 38.249
Atomization energy at 0 K (kcal/mol): -2093.7722572691
Atomization energy at 298.15 K (kcal/mol): -2107.6245184441
Atomization enthalpy at 298.15 K (kcal/mol): -2120.665410482
Atomization free energy at 298.15 K (kcal/mol): -1939.8399070061