Molecule SMILES: C1CC23C4CC(C2O4)N13
Rotational constants A, B, C (GHz): 3.46102, 1.86724, 1.61009
Dipole moment mu (Debye): 1.1878
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 879.4198
Zero-point vibrational energy (Hartree): 0.150468
Internal energy at 0 K (Hartree): -401.846227
Internal energy at 298.15 K (Hartree): -401.840212
Enthalpy at 298.15 K (Hartree): -401.839268
Free energy at 298.15 K (Hartree): -401.876187
Heat capacity at 298.15 K (cal/mol K): 26.326
Atomization energy at 0 K (kcal/mol): -1736.8984763341
Atomization energy at 298.15 K (kcal/mol): -1749.1223516541
Atomization enthalpy at 298.15 K (kcal/mol): -1759.198263667
Atomization free energy at 298.15 K (kcal/mol): -1612.8211217641