Molecule SMILES: CC1OC(C)C1(C)O
Rotational constants A, B, C (GHz): 2.38706, 1.96218, 1.52573
Dipole moment mu (Debye): 2.2769
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 972.0963
Zero-point vibrational energy (Hartree): 0.174217
Internal energy at 0 K (Hartree): -386.135933
Internal energy at 298.15 K (Hartree): -386.126622
Enthalpy at 298.15 K (Hartree): -386.125678
Free energy at 298.15 K (Hartree): -386.169143
Heat capacity at 298.15 K (cal/mol K): 34.858
Atomization energy at 0 K (kcal/mol): -1834.1253483031
Atomization energy at 298.15 K (kcal/mol): -1846.057431938
Atomization enthalpy at 298.15 K (kcal/mol): -1857.31996347
Atomization free energy at 298.15 K (kcal/mol): -1701.210156977