Molecule SMILES: C1COC(O1)C=O
Rotational constants A, B, C (GHz): 6.70452, 1.91876, 1.64348
Dipole moment mu (Debye): 3.8049
Isotropic polarizability alpha (Bohr^3): 50.84
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 730.8645
Zero-point vibrational energy (Hartree): 0.101295
Internal energy at 0 K (Hartree): -381.587333
Internal energy at 298.15 K (Hartree): -381.580721
Enthalpy at 298.15 K (Hartree): -381.579777
Free energy at 298.15 K (Hartree): -381.618965
Heat capacity at 298.15 K (cal/mol K): 22.263
Atomization energy at 0 K (kcal/mol): -1258.0739688301
Atomization energy at 298.15 K (kcal/mol): -1265.47857503
Atomization enthalpy at 298.15 K (kcal/mol): -1272.590762036
Atomization free energy at 298.15 K (kcal/mol): -1173.152548351