Molecule SMILES: CN1C2C3C2C2(CO2)C13
Rotational constants A, B, C (GHz): 2.87152, 1.84054, 1.40598
Dipole moment mu (Debye): 1.8331
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 956.7253
Zero-point vibrational energy (Hartree): 0.147662
Internal energy at 0 K (Hartree): -401.847484
Internal energy at 298.15 K (Hartree): -401.840202
Enthalpy at 298.15 K (Hartree): -401.839258
Free energy at 298.15 K (Hartree): -401.878817
Heat capacity at 298.15 K (cal/mol K): 29.428
Atomization energy at 0 K (kcal/mol): -1737.687255147
Atomization energy at 298.15 K (kcal/mol): -1749.116076564
Atomization enthalpy at 298.15 K (kcal/mol): -1759.191988577
Atomization free energy at 298.15 K (kcal/mol): -1614.4714704341