Molecule SMILES: O=C1CC2C3OC2C3O1
Rotational constants A, B, C (GHz): 4.42561, 1.41569, 1.22312
Dipole moment mu (Debye): 2.6048
Isotropic polarizability alpha (Bohr^3): 64.22
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 969.9124
Zero-point vibrational energy (Hartree): 0.113964
Internal energy at 0 K (Hartree): -457.73307
Internal energy at 298.15 K (Hartree): -457.726737
Enthalpy at 298.15 K (Hartree): -457.725793
Free energy at 298.15 K (Hartree): -457.763979
Heat capacity at 298.15 K (cal/mol K): 25.321
Atomization energy at 0 K (kcal/mol): -1541.8291460671
Atomization energy at 298.15 K (kcal/mol): -1551.1871877841
Atomization enthalpy at 298.15 K (kcal/mol): -1559.4841117821
Atomization free energy at 298.15 K (kcal/mol): -1438.199799771