Molecule SMILES: CC(C)CC(=O)OC
Rotational constants A, B, C (GHz): 4.7183, 1.00302, 0.92837
Dipole moment mu (Debye): 1.4909
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1339.5855
Zero-point vibrational energy (Hartree): 0.174454
Internal energy at 0 K (Hartree): -386.188414
Internal energy at 298.15 K (Hartree): -386.178409
Enthalpy at 298.15 K (Hartree): -386.177464
Free energy at 298.15 K (Hartree): -386.22425
Heat capacity at 298.15 K (cal/mol K): 34.645
Atomization energy at 0 K (kcal/mol): -1867.0576481321
Atomization energy at 298.15 K (kcal/mol): -1878.554240521
Atomization enthalpy at 298.15 K (kcal/mol): -1889.816144544
Atomization free energy at 298.15 K (kcal/mol): -1735.79029544