Molecule SMILES: CC(C)(C1(COC1)O)O
Rotational constants A, B, C (GHz): 2.40634, 1.381, 1.28728
Dipole moment mu (Debye): 1.9921
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1129.7086
Zero-point vibrational energy (Hartree): 0.178901
Internal energy at 0 K (Hartree): -461.340772
Internal energy at 298.15 K (Hartree): -461.330523
Enthalpy at 298.15 K (Hartree): -461.329579
Free energy at 298.15 K (Hartree): -461.375323
Heat capacity at 298.15 K (cal/mol K): 38.632
Atomization energy at 0 K (kcal/mol): -1922.1397606431
Atomization energy at 298.15 K (kcal/mol): -1934.37179358
Atomization enthalpy at 298.15 K (kcal/mol): -1946.226693608
Atomization free energy at 298.15 K (kcal/mol): -1780.6829168091