Molecule SMILES: COC1(CO)CC(C)C1
Rotational constants A, B, C (GHz): 2.49797, 1.13554, 0.93198
Dipole moment mu (Debye): 2.0399
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1387.8786
Zero-point vibrational energy (Hartree): 0.203914
Internal energy at 0 K (Hartree): -425.409031
Internal energy at 298.15 K (Hartree): -425.398711
Enthalpy at 298.15 K (Hartree): -425.397767
Free energy at 298.15 K (Hartree): -425.444234
Heat capacity at 298.15 K (cal/mol K): 38.429
Atomization energy at 0 K (kcal/mol): -2101.3061303231
Atomization energy at 298.15 K (kcal/mol): -2115.271343118
Atomization enthalpy at 298.15 K (kcal/mol): -2128.312235156
Atomization free energy at 298.15 K (kcal/mol): -1947.143484257