Molecule SMILES: O=C1CC2C3OC3C2O1
Rotational constants A, B, C (GHz): 3.54011, 1.54108, 1.44917
Dipole moment mu (Debye): 5.3225
Isotropic polarizability alpha (Bohr^3): 63.44
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 914.0021
Zero-point vibrational energy (Hartree): 0.113887
Internal energy at 0 K (Hartree): -457.764227
Internal energy at 298.15 K (Hartree): -457.757745
Enthalpy at 298.15 K (Hartree): -457.756801
Free energy at 298.15 K (Hartree): -457.795388
Heat capacity at 298.15 K (cal/mol K): 25.503
Atomization energy at 0 K (kcal/mol): -1561.3804439801
Atomization energy at 298.15 K (kcal/mol): -1570.644986856
Atomization enthalpy at 298.15 K (kcal/mol): -1578.941910854
Atomization free energy at 298.15 K (kcal/mol): -1457.9092299521