Molecule SMILES: C1CCCOC(=O)CC1
Rotational constants A, B, C (GHz): 2.10613, 1.61667, 1.12233
Dipole moment mu (Debye): 4.2722
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1164.1497
Zero-point vibrational energy (Hartree): 0.184971
Internal energy at 0 K (Hartree): -424.271673
Internal energy at 298.15 K (Hartree): -424.26328
Enthalpy at 298.15 K (Hartree): -424.262336
Free energy at 298.15 K (Hartree): -424.30476
Heat capacity at 298.15 K (cal/mol K): 32.526
Atomization energy at 0 K (kcal/mol): -2015.4553690151
Atomization energy at 298.15 K (kcal/mol): -2028.852686165
Atomization enthalpy at 298.15 K (kcal/mol): -2040.707586193
Atomization free energy at 298.15 K (kcal/mol): -1873.3358756771