Molecule SMILES: CC(C)C12OC1C1OC21
Rotational constants A, B, C (GHz): 3.39992, 1.29086, 1.11917
Dipole moment mu (Debye): 3.1882
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1149.0893
Zero-point vibrational energy (Hartree): 0.156405
Internal energy at 0 K (Hartree): -422.935456
Internal energy at 298.15 K (Hartree): -422.926833
Enthalpy at 298.15 K (Hartree): -422.925889
Free energy at 298.15 K (Hartree): -422.968749
Heat capacity at 298.15 K (cal/mol K): 33.027
Atomization energy at 0 K (kcal/mol): -1804.8187954761
Atomization energy at 298.15 K (kcal/mol): -1816.294680068
Atomization enthalpy at 298.15 K (kcal/mol): -1826.963588086
Atomization free energy at 298.15 K (kcal/mol): -1676.199530764