Molecule SMILES: CC(C)(C)C1C2COC12
Rotational constants A, B, C (GHz): 2.80057, 1.2115, 1.20248
Dipole moment mu (Debye): 1.5365
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1218.3923
Zero-point vibrational energy (Hartree): 0.204558
Internal energy at 0 K (Hartree): -388.245197
Internal energy at 298.15 K (Hartree): -388.235801
Enthalpy at 298.15 K (Hartree): -388.234857
Free energy at 298.15 K (Hartree): -388.279226
Heat capacity at 298.15 K (cal/mol K): 36.879
Atomization energy at 0 K (kcal/mol): -2135.1746735801
Atomization energy at 298.15 K (kcal/mol): -2149.7203322001
Atomization enthalpy at 298.15 K (kcal/mol): -2162.761224238
Atomization free energy at 298.15 K (kcal/mol): -1980.5313556201