Molecule SMILES: CC1COC(=O)CO1
Rotational constants A, B, C (GHz): 4.7585, 1.54249, 1.223
Dipole moment mu (Debye): 3.9208
Isotropic polarizability alpha (Bohr^3): 61.54
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 963.838
Zero-point vibrational energy (Hartree): 0.130676
Internal energy at 0 K (Hartree): -420.911743
Internal energy at 298.15 K (Hartree): -420.904221
Enthalpy at 298.15 K (Hartree): -420.903277
Free energy at 298.15 K (Hartree): -420.943704
Heat capacity at 298.15 K (cal/mol K): 27.488
Atomization energy at 0 K (kcal/mol): -1557.4534926581
Atomization energy at 298.15 K (kcal/mol): -1566.953351409
Atomization enthalpy at 298.15 K (kcal/mol): -1575.843898921
Atomization free energy at 298.15 K (kcal/mol): -1450.240442463