Molecule SMILES: CCN1C2CC3(CO3)C12
Rotational constants A, B, C (GHz): 3.34065, 1.19781, 1.09047
Dipole moment mu (Debye): 1.7131
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1207.6802
Zero-point vibrational energy (Hartree): 0.170148
Internal energy at 0 K (Hartree): -403.076501
Internal energy at 298.15 K (Hartree): -403.068006
Enthalpy at 298.15 K (Hartree): -403.067062
Free energy at 298.15 K (Hartree): -403.109875
Heat capacity at 298.15 K (cal/mol K): 32.626
Atomization energy at 0 K (kcal/mol): -1881.054863886
Atomization energy at 298.15 K (kcal/mol): -1893.4996223741
Atomization enthalpy at 298.15 K (kcal/mol): -1904.761526397
Atomization free energy at 298.15 K (kcal/mol): -1745.74886327