Molecule SMILES: CC1C2OC(CO)C12O
Rotational constants A, B, C (GHz): 2.29259, 1.31466, 1.12208
Dipole moment mu (Debye): 2.7939
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1185.0184
Zero-point vibrational energy (Hartree): 0.15748
Internal energy at 0 K (Hartree): -460.104068
Internal energy at 298.15 K (Hartree): -460.094804
Enthalpy at 298.15 K (Hartree): -460.09386
Free energy at 298.15 K (Hartree): -460.137911
Heat capacity at 298.15 K (cal/mol K): 34.791
Atomization energy at 0 K (kcal/mol): -1773.9484902211
Atomization energy at 298.15 K (kcal/mol): -1785.021514035
Atomization enthalpy at 298.15 K (kcal/mol): -1795.690422053
Atomization free energy at 298.15 K (kcal/mol): -1645.418331787