Molecule SMILES: CC1OC2CC(O)C2O1
Rotational constants A, B, C (GHz): 2.88157, 1.43816, 1.19768
Dipole moment mu (Debye): 1.7264
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1096.3791
Zero-point vibrational energy (Hartree): 0.159404
Internal energy at 0 K (Hartree): -460.156883
Internal energy at 298.15 K (Hartree): -460.148693
Enthalpy at 298.15 K (Hartree): -460.147749
Free energy at 298.15 K (Hartree): -460.190248
Heat capacity at 298.15 K (cal/mol K): 31.473
Atomization energy at 0 K (kcal/mol): -1807.0903780561
Atomization energy at 298.15 K (kcal/mol): -1818.837346536
Atomization enthalpy at 298.15 K (kcal/mol): -1829.506254554
Atomization free energy at 298.15 K (kcal/mol): -1678.2602703201