Molecule SMILES: O=C1CC2COCOC12
Rotational constants A, B, C (GHz): 2.7408, 1.61984, 1.28222
Dipole moment mu (Debye): 2.5998
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1000.131
Zero-point vibrational energy (Hartree): 0.137401
Internal energy at 0 K (Hartree): -458.960183
Internal energy at 298.15 K (Hartree): -458.952948
Enthalpy at 298.15 K (Hartree): -458.952004
Free energy at 298.15 K (Hartree): -458.992062
Heat capacity at 298.15 K (cal/mol K): 28.106
Atomization energy at 0 K (kcal/mol): -1684.00197767
Atomization energy at 298.15 K (kcal/mol): -1694.571111757
Atomization enthalpy at 298.15 K (kcal/mol): -1704.054027765
Atomization free energy at 298.15 K (kcal/mol): -1567.610353332