Molecule SMILES: COC(CO)C(C)C
Rotational constants A, B, C (GHz): 2.24816, 1.69126, 1.12352
Dipole moment mu (Debye): 1.9604
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1163.7492
Zero-point vibrational energy (Hartree): 0.197893
Internal energy at 0 K (Hartree): -387.333698
Internal energy at 298.15 K (Hartree): -387.323371
Enthalpy at 298.15 K (Hartree): -387.322427
Free energy at 298.15 K (Hartree): -387.369095
Heat capacity at 298.15 K (cal/mol K): 36.971
Atomization energy at 0 K (kcal/mol): -1957.8820457741
Atomization energy at 298.15 K (kcal/mol): -1970.953685753
Atomization enthalpy at 298.15 K (kcal/mol): -1983.402209295
Atomization free energy at 298.15 K (kcal/mol): -1812.9682548591