Molecule SMILES: CCC1CCOC(=O)O1
Rotational constants A, B, C (GHz): 2.64475, 1.2774, 0.909
Dipole moment mu (Debye): 5.685
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): 0.0431
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1292.3369
Zero-point vibrational energy (Hartree): 0.159574
Internal energy at 0 K (Hartree): -460.22029
Internal energy at 298.15 K (Hartree): -460.211484
Enthalpy at 298.15 K (Hartree): -460.210539
Free energy at 298.15 K (Hartree): -460.254553
Heat capacity at 298.15 K (cal/mol K): 32.017
Atomization energy at 0 K (kcal/mol): -1846.8788412191
Atomization energy at 298.15 K (kcal/mol): -1858.239264155
Atomization enthalpy at 298.15 K (kcal/mol): -1868.9075446641
Atomization free energy at 298.15 K (kcal/mol): -1718.612236565