Molecule SMILES: CCC1C2CC3(CO3)C12
Rotational constants A, B, C (GHz): 3.1837, 1.16395, 1.05684
Dipole moment mu (Debye): 1.8361
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 1255.0792
Zero-point vibrational energy (Hartree): 0.182175
Internal energy at 0 K (Hartree): -387.042058
Internal energy at 298.15 K (Hartree): -387.03343
Enthalpy at 298.15 K (Hartree): -387.032486
Free energy at 298.15 K (Hartree): -387.075476
Heat capacity at 298.15 K (cal/mol K): 33.443
Atomization energy at 0 K (kcal/mol): -2008.0457427431
Atomization energy at 298.15 K (kcal/mol): -2021.2962227871
Atomization enthalpy at 298.15 K (kcal/mol): -2033.151122815
Atomization free energy at 298.15 K (kcal/mol): -1866.3899785561