Molecule SMILES: CC1OC(C)C(=O)C1O
Rotational constants A, B, C (GHz): 2.12879, 1.70257, 1.18863
Dipole moment mu (Debye): 1.0081
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1102.8107
Zero-point vibrational energy (Hartree): 0.157348
Internal energy at 0 K (Hartree): -460.188532
Internal energy at 298.15 K (Hartree): -460.179253
Enthalpy at 298.15 K (Hartree): -460.178309
Free energy at 298.15 K (Hartree): -460.222397
Heat capacity at 298.15 K (cal/mol K): 34.487
Atomization energy at 0 K (kcal/mol): -1826.9504103971
Atomization energy at 298.15 K (kcal/mol): -1838.014021576
Atomization enthalpy at 298.15 K (kcal/mol): -1848.682929594
Atomization free energy at 298.15 K (kcal/mol): -1698.4340571611