Molecule SMILES: CC1(C)COC(CO)C1
Rotational constants A, B, C (GHz): 3.44641, 0.96382, 0.92785
Dipole moment mu (Debye): 2.7764
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1403.2709
Zero-point vibrational energy (Hartree): 0.205328
Internal energy at 0 K (Hartree): -425.44004
Internal energy at 298.15 K (Hartree): -425.430217
Enthalpy at 298.15 K (Hartree): -425.429272
Free energy at 298.15 K (Hartree): -425.474696
Heat capacity at 298.15 K (cal/mol K): 37.366
Atomization energy at 0 K (kcal/mol): -2120.7645569041
Atomization energy at 298.15 K (kcal/mol): -2135.0416416721
Atomization enthalpy at 298.15 K (kcal/mol): -2148.0819062011
Atomization free energy at 298.15 K (kcal/mol): -1966.258663415