Molecule SMILES: CC(=O)OCCC1CO1
Rotational constants A, B, C (GHz): 5.65019, 0.59933, 0.56577
Dipole moment mu (Debye): 3.2474
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1938.6386
Zero-point vibrational energy (Hartree): 0.156549
Internal energy at 0 K (Hartree): -460.177926
Internal energy at 298.15 K (Hartree): -460.167806
Enthalpy at 298.15 K (Hartree): -460.166861
Free energy at 298.15 K (Hartree): -460.215506
Heat capacity at 298.15 K (cal/mol K): 34.113
Atomization energy at 0 K (kcal/mol): -1820.2950499431
Atomization energy at 298.15 K (kcal/mol): -1830.830926053
Atomization enthalpy at 298.15 K (kcal/mol): -1841.499206562
Atomization free energy at 298.15 K (kcal/mol): -1694.109892642