Molecule SMILES: CC1OCC(O)C1CO
Rotational constants A, B, C (GHz): 2.35692, 1.37238, 1.1237
Dipole moment mu (Debye): 1.9904
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1180.7321
Zero-point vibrational energy (Hartree): 0.182743
Internal energy at 0 K (Hartree): -461.358749
Internal energy at 298.15 K (Hartree): -461.349266
Enthalpy at 298.15 K (Hartree): -461.348322
Free energy at 298.15 K (Hartree): -461.393247
Heat capacity at 298.15 K (cal/mol K): 35.534
Atomization energy at 0 K (kcal/mol): -1933.4204899361
Atomization energy at 298.15 K (kcal/mol): -1946.1331947671
Atomization enthalpy at 298.15 K (kcal/mol): -1957.988094795
Atomization free energy at 298.15 K (kcal/mol): -1791.930388125