Molecule SMILES: OC1C2OC3C1C2C3=O
Rotational constants A, B, C (GHz): 4.47126, 1.37893, 1.32398
Dipole moment mu (Debye): 1.7696
Isotropic polarizability alpha (Bohr^3): 64.45
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 945.6398
Zero-point vibrational energy (Hartree): 0.113835
Internal energy at 0 K (Hartree): -457.723223
Internal energy at 298.15 K (Hartree): -457.716748
Enthalpy at 298.15 K (Hartree): -457.715804
Free energy at 298.15 K (Hartree): -457.754007
Heat capacity at 298.15 K (cal/mol K): 26.254
Atomization energy at 0 K (kcal/mol): -1535.6500649441
Atomization energy at 298.15 K (kcal/mol): -1544.919000383
Atomization enthalpy at 298.15 K (kcal/mol): -1553.215924381
Atomization free energy at 298.15 K (kcal/mol): -1431.942280023