Molecule SMILES: C1C2CCC3CC12CO3
Rotational constants A, B, C (GHz): 2.37094, 2.12516, 1.50693
Dipole moment mu (Debye): 1.5396
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 962.7073
Zero-point vibrational energy (Hartree): 0.18675
Internal energy at 0 K (Hartree): -387.080225
Internal energy at 298.15 K (Hartree): -387.073361
Enthalpy at 298.15 K (Hartree): -387.072417
Free energy at 298.15 K (Hartree): -387.110921
Heat capacity at 298.15 K (cal/mol K): 29.71
Atomization energy at 0 K (kcal/mol): -2031.995878746
Atomization energy at 298.15 K (kcal/mol): -2046.3532846661
Atomization enthalpy at 298.15 K (kcal/mol): -2058.208184694
Atomization free energy at 298.15 K (kcal/mol): -1888.6320350611