Molecule SMILES: CCC(CCO)OC=O
Rotational constants A, B, C (GHz): 1.85337, 0.98011, 0.67477
Dipole moment mu (Debye): 3.2178
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1670.3064
Zero-point vibrational energy (Hartree): 0.179532
Internal energy at 0 K (Hartree): -461.387008
Internal energy at 298.15 K (Hartree): -461.376006
Enthalpy at 298.15 K (Hartree): -461.375062
Free energy at 298.15 K (Hartree): -461.424479
Heat capacity at 298.15 K (cal/mol K): 37.795
Atomization energy at 0 K (kcal/mol): -1951.1532667671
Atomization energy at 298.15 K (kcal/mol): -1962.9127854271
Atomization enthalpy at 298.15 K (kcal/mol): -1974.7676854551
Atomization free energy at 298.15 K (kcal/mol): -1811.5287492131