Molecule SMILES: CC(C)(CCC=O)OC
Rotational constants A, B, C (GHz): 2.97362, 0.76501, 0.72264
Dipole moment mu (Debye): 3.6685
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1689.3547
Zero-point vibrational energy (Hartree): 0.201219
Internal energy at 0 K (Hartree): -425.434823
Internal energy at 298.15 K (Hartree): -425.423417
Enthalpy at 298.15 K (Hartree): -425.422473
Free energy at 298.15 K (Hartree): -425.472136
Heat capacity at 298.15 K (cal/mol K): 40.413
Atomization energy at 0 K (kcal/mol): -2117.4908424511
Atomization energy at 298.15 K (kcal/mol): -2130.7745804721
Atomization enthalpy at 298.15 K (kcal/mol): -2143.81547251
Atomization free energy at 298.15 K (kcal/mol): -1964.6522403751