Molecule SMILES: CC1OCC(C)(O)C1O
Rotational constants A, B, C (GHz): 2.1967, 1.60233, 1.2662
Dipole moment mu (Debye): 1.9374
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1110.6712
Zero-point vibrational energy (Hartree): 0.181304
Internal energy at 0 K (Hartree): -461.370477
Internal energy at 298.15 K (Hartree): -461.360815
Enthalpy at 298.15 K (Hartree): -461.359871
Free energy at 298.15 K (Hartree): -461.40463
Heat capacity at 298.15 K (cal/mol K): 36.87
Atomization energy at 0 K (kcal/mol): -1940.7799154881
Atomization energy at 298.15 K (kcal/mol): -1953.380296208
Atomization enthalpy at 298.15 K (kcal/mol): -1965.235196236
Atomization free energy at 298.15 K (kcal/mol): -1799.0733230721