Molecule SMILES: CC1C2CC3(CO3)CC12
Rotational constants A, B, C (GHz): 2.86252, 1.42624, 1.30357
Dipole moment mu (Debye): 1.7603
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1094.1116
Zero-point vibrational energy (Hartree): 0.183467
Internal energy at 0 K (Hartree): -387.074115
Internal energy at 298.15 K (Hartree): -387.06589
Enthalpy at 298.15 K (Hartree): -387.064946
Free energy at 298.15 K (Hartree): -387.106631
Heat capacity at 298.15 K (cal/mol K): 32.615
Atomization energy at 0 K (kcal/mol): -2028.1617987561
Atomization energy at 298.15 K (kcal/mol): -2041.6651649271
Atomization enthalpy at 298.15 K (kcal/mol): -2053.520064955
Atomization free energy at 298.15 K (kcal/mol): -1885.9400214511