Molecule SMILES: CCC(CC)OC=O
Rotational constants A, B, C (GHz): 1.84907, 1.81795, 0.98264
Dipole moment mu (Debye): 4.0404
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1229.4931
Zero-point vibrational energy (Hartree): 0.174445
Internal energy at 0 K (Hartree): -386.17921
Internal energy at 298.15 K (Hartree): -386.169301
Enthalpy at 298.15 K (Hartree): -386.168357
Free energy at 298.15 K (Hartree): -386.214895
Heat capacity at 298.15 K (cal/mol K): 34.198
Atomization energy at 0 K (kcal/mol): -1861.2820552961
Atomization energy at 298.15 K (kcal/mol): -1872.8388885491
Atomization enthalpy at 298.15 K (kcal/mol): -1884.101420081
Atomization free energy at 298.15 K (kcal/mol): -1729.9199487451