Molecule SMILES: CN1C2CC3(CO3)C12
Rotational constants A, B, C (GHz): 3.89807, 1.87866, 1.64599
Dipole moment mu (Debye): 1.752
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 842.7223
Zero-point vibrational energy (Hartree): 0.141847
Internal energy at 0 K (Hartree): -363.785166
Internal energy at 298.15 K (Hartree): -363.778017
Enthalpy at 298.15 K (Hartree): -363.777073
Free energy at 298.15 K (Hartree): -363.816272
Heat capacity at 298.15 K (cal/mol K): 27.684
Atomization energy at 0 K (kcal/mol): -1602.430200233
Atomization energy at 298.15 K (kcal/mol): -1613.053300094
Atomization enthalpy at 298.15 K (kcal/mol): -1622.536843611
Atomization free energy at 298.15 K (kcal/mol): -1488.199089382