Molecule SMILES: CC1C2CCC3(CO3)C12
Rotational constants A, B, C (GHz): 2.55389, 1.52117, 1.30336
Dipole moment mu (Debye): 1.849
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1095.6015
Zero-point vibrational energy (Hartree): 0.183399
Internal energy at 0 K (Hartree): -387.072109
Internal energy at 298.15 K (Hartree): -387.063705
Enthalpy at 298.15 K (Hartree): -387.062761
Free energy at 298.15 K (Hartree): -387.105273
Heat capacity at 298.15 K (cal/mol K): 32.678
Atomization energy at 0 K (kcal/mol): -2026.9030157021
Atomization energy at 298.15 K (kcal/mol): -2040.2940577621
Atomization enthalpy at 298.15 K (kcal/mol): -2052.14895779
Atomization free energy at 298.15 K (kcal/mol): -1885.0878642291