Molecule SMILES: OC1CC2C3CC12CO3
Rotational constants A, B, C (GHz): 3.39149, 1.46156, 1.37554
Dipole moment mu (Debye): 2.0409
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1000.7041
Zero-point vibrational energy (Hartree): 0.160592
Internal energy at 0 K (Hartree): -422.918022
Internal energy at 298.15 K (Hartree): -422.910861
Enthalpy at 298.15 K (Hartree): -422.909916
Free energy at 298.15 K (Hartree): -422.949148
Heat capacity at 298.15 K (cal/mol K): 29.94
Atomization energy at 0 K (kcal/mol): -1793.8788035701
Atomization energy at 298.15 K (kcal/mol): -1806.2721063201
Atomization enthalpy at 298.15 K (kcal/mol): -1816.940386829
Atomization free energy at 298.15 K (kcal/mol): -1663.899726855