Molecule SMILES: C1C2CCC3(CO3)C12
Rotational constants A, B, C (GHz): 3.84759, 1.92647, 1.59059
Dipole moment mu (Debye): 1.9854
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3326
Electronic spatial extent r2 (Bohr^2): 857.1083
Zero-point vibrational energy (Hartree): 0.155741
Internal energy at 0 K (Hartree): -347.785513
Internal energy at 298.15 K (Hartree): -347.778874
Enthalpy at 298.15 K (Hartree): -347.77793
Free energy at 298.15 K (Hartree): -347.816066
Heat capacity at 298.15 K (cal/mol K): 26.943
Atomization energy at 0 K (kcal/mol): -1751.2521172
Atomization energy at 298.15 K (kcal/mol): -1763.084426904
Atomization enthalpy at 298.15 K (kcal/mol): -1773.160966426
Atomization free energy at 298.15 K (kcal/mol): -1630.296619905