Molecule SMILES: OC1CC11CC2(CO2)C1
Rotational constants A, B, C (GHz): 4.17914, 0.96149, 0.90679
Dipole moment mu (Debye): 2.4412
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1324.7122
Zero-point vibrational energy (Hartree): 0.157048
Internal energy at 0 K (Hartree): -422.966472
Internal energy at 298.15 K (Hartree): -422.957548
Enthalpy at 298.15 K (Hartree): -422.956604
Free energy at 298.15 K (Hartree): -423.000915
Heat capacity at 298.15 K (cal/mol K): 33.336
Atomization energy at 0 K (kcal/mol): -1824.2816146201
Atomization energy at 298.15 K (kcal/mol): -1835.568619003
Atomization enthalpy at 298.15 K (kcal/mol): -1846.237527021
Atomization free energy at 298.15 K (kcal/mol): -1696.3839852581