Molecule SMILES: C1CC2OCC1O2
Rotational constants A, B, C (GHz): 4.13485, 3.4402, 2.99423
Dipole moment mu (Debye): 1.7508
Isotropic polarizability alpha (Bohr^3): 54.85
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3343
Electronic spatial extent r2 (Bohr^2): 558.2522
Zero-point vibrational energy (Hartree): 0.128578
Internal energy at 0 K (Hartree): -345.663299
Internal energy at 298.15 K (Hartree): -345.65811
Enthalpy at 298.15 K (Hartree): -345.657166
Free energy at 298.15 K (Hartree): -345.692089
Heat capacity at 298.15 K (cal/mol K): 20.7
Atomization energy at 0 K (kcal/mol): -1442.076550373
Atomization energy at 298.15 K (kcal/mol): -1452.1518348771
Atomization enthalpy at 298.15 K (kcal/mol): -1460.450013893
Atomization free energy at 298.15 K (kcal/mol): -1342.256811216