Molecule SMILES: CC1C2C3NC3C(C)N12
Rotational constants A, B, C (GHz): 2.10829, 1.91038, 1.54204
Dipole moment mu (Debye): 2.115
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1015.0009
Zero-point vibrational energy (Hartree): 0.184358
Internal energy at 0 K (Hartree): -383.216507
Internal energy at 298.15 K (Hartree): -383.208383
Enthalpy at 298.15 K (Hartree): -383.207439
Free energy at 298.15 K (Hartree): -383.248526
Heat capacity at 298.15 K (cal/mol K): 32.799
Atomization energy at 0 K (kcal/mol): -1956.638950445
Atomization energy at 298.15 K (kcal/mol): -1970.2050675161
Atomization enthalpy at 298.15 K (kcal/mol): -1982.059967544
Atomization free energy at 298.15 K (kcal/mol): -1813.7451110011