Molecule SMILES: O=CC12COC3C1OC23
Rotational constants A, B, C (GHz): 2.92373, 1.75175, 1.25195
Dipole moment mu (Debye): 1.4449
Isotropic polarizability alpha (Bohr^3): 64.73
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 951.2654
Zero-point vibrational energy (Hartree): 0.112346
Internal energy at 0 K (Hartree): -457.693006
Internal energy at 298.15 K (Hartree): -457.686181
Enthalpy at 298.15 K (Hartree): -457.685237
Free energy at 298.15 K (Hartree): -457.72443
Heat capacity at 298.15 K (cal/mol K): 26.383
Atomization energy at 0 K (kcal/mol): -1516.6886254911
Atomization energy at 298.15 K (kcal/mol): -1525.73793278
Atomization enthalpy at 298.15 K (kcal/mol): -1534.034856778
Atomization free energy at 298.15 K (kcal/mol): -1413.38244633