Molecule SMILES: CC1COC(CO1)C=O
Rotational constants A, B, C (GHz): 4.24883, 0.99016, 0.84008
Dipole moment mu (Debye): 2.6998
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1360.2065
Zero-point vibrational energy (Hartree): 0.158063
Internal energy at 0 K (Hartree): -460.170102
Internal energy at 298.15 K (Hartree): -460.161225
Enthalpy at 298.15 K (Hartree): -460.16028
Free energy at 298.15 K (Hartree): -460.204092
Heat capacity at 298.15 K (cal/mol K): 32.54
Atomization energy at 0 K (kcal/mol): -1815.3854195271
Atomization energy at 298.15 K (kcal/mol): -1826.701289324
Atomization enthalpy at 298.15 K (kcal/mol): -1837.369569833
Atomization free energy at 298.15 K (kcal/mol): -1686.947504916