Molecule SMILES: OC1CC2(CO2)C11CO1
Rotational constants A, B, C (GHz): 2.49667, 1.57349, 1.14901
Dipole moment mu (Debye): 1.2403
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1074.4175
Zero-point vibrational energy (Hartree): 0.134105
Internal energy at 0 K (Hartree): -458.896929
Internal energy at 298.15 K (Hartree): -458.888682
Enthalpy at 298.15 K (Hartree): -458.887738
Free energy at 298.15 K (Hartree): -458.929762
Heat capacity at 298.15 K (cal/mol K): 31.287
Atomization energy at 0 K (kcal/mol): -1644.3095233841
Atomization energy at 298.15 K (kcal/mol): -1654.243618363
Atomization enthalpy at 298.15 K (kcal/mol): -1663.726534371
Atomization free energy at 298.15 K (kcal/mol): -1528.5165426321