Molecule SMILES: OCC1CCCC(=O)O1
Rotational constants A, B, C (GHz): 2.4714, 1.29962, 0.89561
Dipole moment mu (Debye): 4.2817
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1284.6971
Zero-point vibrational energy (Hartree): 0.160189
Internal energy at 0 K (Hartree): -460.20944
Internal energy at 298.15 K (Hartree): -460.200805
Enthalpy at 298.15 K (Hartree): -460.199861
Free energy at 298.15 K (Hartree): -460.243297
Heat capacity at 298.15 K (cal/mol K): 32.215
Atomization energy at 0 K (kcal/mol): -1840.0703685691
Atomization energy at 298.15 K (kcal/mol): -1851.5380955441
Atomization enthalpy at 298.15 K (kcal/mol): -1862.207003562
Atomization free energy at 298.15 K (kcal/mol): -1711.5489952611