Molecule SMILES: C1COC(O1)CC=O
Rotational constants A, B, C (GHz): 5.64932, 1.16067, 1.02298
Dipole moment mu (Debye): 3.7102
Isotropic polarizability alpha (Bohr^3): 61.93
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1114.5898
Zero-point vibrational energy (Hartree): 0.129513
Internal energy at 0 K (Hartree): -420.882252
Internal energy at 298.15 K (Hartree): -420.874234
Enthalpy at 298.15 K (Hartree): -420.873289
Free energy at 298.15 K (Hartree): -420.91654
Heat capacity at 298.15 K (cal/mol K): 27.064
Atomization energy at 0 K (kcal/mol): -1538.9476247391
Atomization energy at 298.15 K (kcal/mol): -1548.136239026
Atomization enthalpy at 298.15 K (kcal/mol): -1557.026159029
Atomization free energy at 298.15 K (kcal/mol): -1433.194787987