Molecule SMILES: C1C2CC3(CC4NC34)C12
Rotational constants A, B, C (GHz): 3.88706, 1.28267, 1.26443
Dipole moment mu (Debye): 1.5449
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1086.4944
Zero-point vibrational energy (Hartree): 0.172744
Internal energy at 0 K (Hartree): -365.931488
Internal energy at 298.15 K (Hartree): -365.924204
Enthalpy at 298.15 K (Hartree): -365.923259
Free energy at 298.15 K (Hartree): -365.963029
Heat capacity at 298.15 K (cal/mol K): 30.147
Atomization energy at 0 K (kcal/mol): -1926.7337540321
Atomization energy at 298.15 K (kcal/mol): -1939.9390534281
Atomization enthalpy at 298.15 K (kcal/mol): -1951.200329942
Atomization free energy at 298.15 K (kcal/mol): -1790.5335530911