Molecule SMILES: COC(C)COCC=O
Rotational constants A, B, C (GHz): 5.81097, 0.53718, 0.51073
Dipole moment mu (Debye): 2.7957
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 2131.4171
Zero-point vibrational energy (Hartree): 0.177421
Internal energy at 0 K (Hartree): -461.347886
Internal energy at 298.15 K (Hartree): -461.336477
Enthalpy at 298.15 K (Hartree): -461.335533
Free energy at 298.15 K (Hartree): -461.386528
Heat capacity at 298.15 K (cal/mol K): 37.886
Atomization energy at 0 K (kcal/mol): -1926.6038596691
Atomization energy at 298.15 K (kcal/mol): -1938.107982166
Atomization enthalpy at 298.15 K (kcal/mol): -1949.962882194
Atomization free energy at 298.15 K (kcal/mol): -1787.7141551541