Molecule SMILES: O=C1C2COC(C2)C1=O
Rotational constants A, B, C (GHz): 2.49138, 1.91817, 1.4483
Dipole moment mu (Debye): 4.3614
Isotropic polarizability alpha (Bohr^3): 64.81
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0911
HOMO-LUMO gap (Hartree): 0.1417
Electronic spatial extent r2 (Bohr^2): 911.05
Zero-point vibrational energy (Hartree): 0.113902
Internal energy at 0 K (Hartree): -457.784653
Internal energy at 298.15 K (Hartree): -457.777734
Enthalpy at 298.15 K (Hartree): -457.776789
Free energy at 298.15 K (Hartree): -457.816118
Heat capacity at 298.15 K (cal/mol K): 26.581
Atomization energy at 0 K (kcal/mol): -1574.1979428141
Atomization energy at 298.15 K (kcal/mol): -1583.188264257
Atomization enthalpy at 298.15 K (kcal/mol): -1591.484560746
Atomization free energy at 298.15 K (kcal/mol): -1470.917491522