Molecule SMILES: OC1CCC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.23683, 1.85321, 1.12787
Dipole moment mu (Debye): 4.1715
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1059.5375
Zero-point vibrational energy (Hartree): 0.135067
Internal energy at 0 K (Hartree): -458.964573
Internal energy at 298.15 K (Hartree): -458.956283
Enthalpy at 298.15 K (Hartree): -458.955339
Free energy at 298.15 K (Hartree): -458.997554
Heat capacity at 298.15 K (cal/mol K): 31.149
Atomization energy at 0 K (kcal/mol): -1686.7567421801
Atomization energy at 298.15 K (kcal/mol): -1696.663854272
Atomization enthalpy at 298.15 K (kcal/mol): -1706.14677028
Atomization free energy at 298.15 K (kcal/mol): -1571.05663276