Molecule SMILES: CC1OCC(O)C1(C)O
Rotational constants A, B, C (GHz): 2.21515, 1.58916, 1.1884
Dipole moment mu (Debye): 1.9869
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1132.4961
Zero-point vibrational energy (Hartree): 0.180491
Internal energy at 0 K (Hartree): -461.366321
Internal energy at 298.15 K (Hartree): -461.356338
Enthalpy at 298.15 K (Hartree): -461.355394
Free energy at 298.15 K (Hartree): -461.400525
Heat capacity at 298.15 K (cal/mol K): 37.669
Atomization energy at 0 K (kcal/mol): -1938.1719880841
Atomization energy at 298.15 K (kcal/mol): -1950.5709384151
Atomization enthalpy at 298.15 K (kcal/mol): -1962.425838443
Atomization free energy at 298.15 K (kcal/mol): -1796.4973986271