Molecule SMILES: O=C1CCC2C3OC1C23
Rotational constants A, B, C (GHz): 2.82284, 1.82177, 1.4328
Dipole moment mu (Debye): 3.2672
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 932.2698
Zero-point vibrational energy (Hartree): 0.138023
Internal energy at 0 K (Hartree): -421.809026
Internal energy at 298.15 K (Hartree): -421.802248
Enthalpy at 298.15 K (Hartree): -421.801304
Free energy at 298.15 K (Hartree): -421.840195
Heat capacity at 298.15 K (cal/mol K): 27.246
Atomization energy at 0 K (kcal/mol): -1725.8254525201
Atomization energy at 298.15 K (kcal/mol): -1736.6819857291
Atomization enthalpy at 298.15 K (kcal/mol): -1746.164901737
Atomization free energy at 298.15 K (kcal/mol): -1609.2443204641