Molecule SMILES: CC1COC(O1)C(C)=O
Rotational constants A, B, C (GHz): 3.37314, 1.16153, 0.99789
Dipole moment mu (Debye): 1.8277
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1256.5186
Zero-point vibrational energy (Hartree): 0.157208
Internal energy at 0 K (Hartree): -460.184765
Internal energy at 298.15 K (Hartree): -460.175287
Enthalpy at 298.15 K (Hartree): -460.174342
Free energy at 298.15 K (Hartree): -460.219839
Heat capacity at 298.15 K (cal/mol K): 33.595
Atomization energy at 0 K (kcal/mol): -1824.5865839941
Atomization energy at 298.15 K (kcal/mol): -1835.5253208821
Atomization enthalpy at 298.15 K (kcal/mol): -1846.1936013911
Atomization free energy at 298.15 K (kcal/mol): -1696.8288891391