Molecule SMILES: COC(C)C(OC)C=O
Rotational constants A, B, C (GHz): 1.94691, 1.24625, 0.91287
Dipole moment mu (Debye): 1.9664
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1394.2769
Zero-point vibrational energy (Hartree): 0.177487
Internal energy at 0 K (Hartree): -461.346471
Internal energy at 298.15 K (Hartree): -461.335148
Enthalpy at 298.15 K (Hartree): -461.334204
Free energy at 298.15 K (Hartree): -461.383916
Heat capacity at 298.15 K (cal/mol K): 38.416
Atomization energy at 0 K (kcal/mol): -1925.7159344341
Atomization energy at 298.15 K (kcal/mol): -1937.2740227051
Atomization enthalpy at 298.15 K (kcal/mol): -1949.1289227331
Atomization free energy at 298.15 K (kcal/mol): -1786.0751016461