Molecule SMILES: CCC(C)C(=O)OC
Rotational constants A, B, C (GHz): 4.26054, 1.10396, 0.9819
Dipole moment mu (Debye): 1.6032
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1277.0176
Zero-point vibrational energy (Hartree): 0.174664
Internal energy at 0 K (Hartree): -386.186212
Internal energy at 298.15 K (Hartree): -386.176092
Enthalpy at 298.15 K (Hartree): -386.175148
Free energy at 298.15 K (Hartree): -386.222186
Heat capacity at 298.15 K (cal/mol K): 34.68
Atomization energy at 0 K (kcal/mol): -1865.6758733141
Atomization energy at 298.15 K (kcal/mol): -1877.100302168
Atomization enthalpy at 298.15 K (kcal/mol): -1888.3628337
Atomization free energy at 298.15 K (kcal/mol): -1734.4951168641