Molecule SMILES: CC(=O)OC1CCCC1
Rotational constants A, B, C (GHz): 3.40695, 0.98487, 0.9121
Dipole moment mu (Debye): 1.9437
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1393.1491
Zero-point vibrational energy (Hartree): 0.182462
Internal energy at 0 K (Hartree): -424.289152
Internal energy at 298.15 K (Hartree): -424.27959
Enthalpy at 298.15 K (Hartree): -424.278645
Free energy at 298.15 K (Hartree): -424.325955
Heat capacity at 298.15 K (cal/mol K): 33.933
Atomization energy at 0 K (kcal/mol): -2026.4235988261
Atomization energy at 298.15 K (kcal/mol): -2039.087357955
Atomization enthalpy at 298.15 K (kcal/mol): -2050.941630474
Atomization free energy at 298.15 K (kcal/mol): -1886.6359289321