Molecule SMILES: OC1C2C3OC3C2C1=O
Rotational constants A, B, C (GHz): 2.52812, 1.91661, 1.52042
Dipole moment mu (Debye): 4.2168
Isotropic polarizability alpha (Bohr^3): 63.64
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 890.069
Zero-point vibrational energy (Hartree): 0.111976
Internal energy at 0 K (Hartree): -457.70339
Internal energy at 298.15 K (Hartree): -457.696322
Enthalpy at 298.15 K (Hartree): -457.695378
Free energy at 298.15 K (Hartree): -457.734878
Heat capacity at 298.15 K (cal/mol K): 27.692
Atomization energy at 0 K (kcal/mol): -1523.2046789471
Atomization energy at 298.15 K (kcal/mol): -1532.101501549
Atomization enthalpy at 298.15 K (kcal/mol): -1540.398425547
Atomization free energy at 298.15 K (kcal/mol): -1419.938660362