Molecule SMILES: O=C1CC2C3CC1C2O3
Rotational constants A, B, C (GHz): 3.64938, 1.57839, 1.44509
Dipole moment mu (Debye): 2.0231
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 922.4998
Zero-point vibrational energy (Hartree): 0.138872
Internal energy at 0 K (Hartree): -421.832449
Internal energy at 298.15 K (Hartree): -421.826208
Enthalpy at 298.15 K (Hartree): -421.825263
Free energy at 298.15 K (Hartree): -421.862972
Heat capacity at 298.15 K (cal/mol K): 26.143
Atomization energy at 0 K (kcal/mol): -1740.5235958271
Atomization energy at 298.15 K (kcal/mol): -1751.7171013691
Atomization enthalpy at 298.15 K (kcal/mol): -1761.199389868
Atomization free energy at 298.15 K (kcal/mol): -1623.5370929571