Molecule SMILES: CCC(CO)OC(C)C
Rotational constants A, B, C (GHz): 1.74561, 1.21544, 0.83749
Dipole moment mu (Debye): 2.2268
Isotropic polarizability alpha (Bohr^3): 85.77
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1533.6178
Zero-point vibrational energy (Hartree): 0.225897
Internal energy at 0 K (Hartree): -426.631792
Internal energy at 298.15 K (Hartree): -426.620181
Enthalpy at 298.15 K (Hartree): -426.619237
Free energy at 298.15 K (Hartree): -426.669039
Heat capacity at 298.15 K (cal/mol K): 42.089
Atomization energy at 0 K (kcal/mol): -2240.7480427581
Atomization energy at 298.15 K (kcal/mol): -2255.6802469221
Atomization enthalpy at 298.15 K (kcal/mol): -2269.9071309701
Atomization free energy at 298.15 K (kcal/mol): -2074.497063316