Molecule SMILES: CC(C)OCCCC=O
Rotational constants A, B, C (GHz): 5.55139, 0.47571, 0.45429
Dipole moment mu (Debye): 3.1233
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 2412.9335
Zero-point vibrational energy (Hartree): 0.201609
Internal energy at 0 K (Hartree): -425.438908
Internal energy at 298.15 K (Hartree): -425.427388
Enthalpy at 298.15 K (Hartree): -425.426444
Free energy at 298.15 K (Hartree): -425.477751
Heat capacity at 298.15 K (cal/mol K): 39.411
Atomization energy at 0 K (kcal/mol): -2120.0542167161
Atomization energy at 298.15 K (kcal/mol): -2133.266418711
Atomization enthalpy at 298.15 K (kcal/mol): -2146.307310749
Atomization free energy at 298.15 K (kcal/mol): -1968.17570341