Molecule SMILES: CC12COC(OC1)C2=O
Rotational constants A, B, C (GHz): 2.2772, 1.86659, 1.65582
Dipole moment mu (Debye): 2.7278
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 925.3862
Zero-point vibrational energy (Hartree): 0.136646
Internal energy at 0 K (Hartree): -458.974732
Internal energy at 298.15 K (Hartree): -458.967069
Enthalpy at 298.15 K (Hartree): -458.966125
Free energy at 298.15 K (Hartree): -459.006735
Heat capacity at 298.15 K (cal/mol K): 29.183
Atomization energy at 0 K (kcal/mol): -1693.1316061111
Atomization energy at 298.15 K (kcal/mol): -1703.432166346
Atomization enthalpy at 298.15 K (kcal/mol): -1712.915082354
Atomization free energy at 298.15 K (kcal/mol): -1576.817792889