Molecule SMILES: CC(O)C12CC1C1OC21
Rotational constants A, B, C (GHz): 3.3243, 1.26458, 1.09689
Dipole moment mu (Debye): 0.9882
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1149.5792
Zero-point vibrational energy (Hartree): 0.157477
Internal energy at 0 K (Hartree): -422.941732
Internal energy at 298.15 K (Hartree): -422.93323
Enthalpy at 298.15 K (Hartree): -422.932286
Free energy at 298.15 K (Hartree): -422.974767
Heat capacity at 298.15 K (cal/mol K): 33.179
Atomization energy at 0 K (kcal/mol): -1808.7570419601
Atomization energy at 298.15 K (kcal/mol): -1820.308855141
Atomization enthalpy at 298.15 K (kcal/mol): -1830.977763159
Atomization free energy at 298.15 K (kcal/mol): -1679.975879926