Molecule SMILES: CC(O)C1OC2C(C)C12
Rotational constants A, B, C (GHz): 2.66348, 1.16996, 1.12647
Dipole moment mu (Debye): 1.0399
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1240.7807
Zero-point vibrational energy (Hartree): 0.180927
Internal energy at 0 K (Hartree): -424.180628
Internal energy at 298.15 K (Hartree): -424.171209
Enthalpy at 298.15 K (Hartree): -424.170265
Free energy at 298.15 K (Hartree): -424.214684
Heat capacity at 298.15 K (cal/mol K): 35.771
Atomization energy at 0 K (kcal/mol): -1958.3238121101
Atomization energy at 298.15 K (kcal/mol): -1971.077305026
Atomization enthalpy at 298.15 K (kcal/mol): -1982.932205054
Atomization free energy at 298.15 K (kcal/mol): -1816.812374993