Molecule SMILES: CC(C)C(C)OCC=O
Rotational constants A, B, C (GHz): 2.63069, 0.80122, 0.70924
Dipole moment mu (Debye): 2.9023
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1702.3496
Zero-point vibrational energy (Hartree): 0.201026
Internal energy at 0 K (Hartree): -425.435693
Internal energy at 298.15 K (Hartree): -425.424153
Enthalpy at 298.15 K (Hartree): -425.423209
Free energy at 298.15 K (Hartree): -425.473683
Heat capacity at 298.15 K (cal/mol K): 40.167
Atomization energy at 0 K (kcal/mol): -2118.0367752811
Atomization energy at 298.15 K (kcal/mol): -2131.2364270961
Atomization enthalpy at 298.15 K (kcal/mol): -2144.277319134
Atomization free energy at 298.15 K (kcal/mol): -1965.6229967981