Molecule SMILES: CC12OC3C1C3(O)C2O
Rotational constants A, B, C (GHz): 2.65169, 1.67622, 1.37806
Dipole moment mu (Debye): 1.0475
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 982.7542
Zero-point vibrational energy (Hartree): 0.134151
Internal energy at 0 K (Hartree): -458.895805
Internal energy at 298.15 K (Hartree): -458.887695
Enthalpy at 298.15 K (Hartree): -458.886751
Free energy at 298.15 K (Hartree): -458.927821
Heat capacity at 298.15 K (cal/mol K): 32.021
Atomization energy at 0 K (kcal/mol): -1643.6042032681
Atomization energy at 298.15 K (kcal/mol): -1653.62426698
Atomization enthalpy at 298.15 K (kcal/mol): -1663.107182988
Atomization free energy at 298.15 K (kcal/mol): -1527.2985476631