Molecule SMILES: O=C1C2C3CC1CC2O3
Rotational constants A, B, C (GHz): 3.06156, 1.7173, 1.71342
Dipole moment mu (Debye): 1.3082
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 874.8612
Zero-point vibrational energy (Hartree): 0.139345
Internal energy at 0 K (Hartree): -421.840733
Internal energy at 298.15 K (Hartree): -421.834576
Enthalpy at 298.15 K (Hartree): -421.833632
Free energy at 298.15 K (Hartree): -421.871082
Heat capacity at 298.15 K (cal/mol K): 25.864
Atomization energy at 0 K (kcal/mol): -1745.7218803831
Atomization energy at 298.15 K (kcal/mol): -1756.9680966811
Atomization enthalpy at 298.15 K (kcal/mol): -1766.451012689
Atomization free energy at 298.15 K (kcal/mol): -1628.6261909471