Molecule SMILES: CC1C2C3NC3CN12
Rotational constants A, B, C (GHz): 3.33834, 2.16453, 1.96314
Dipole moment mu (Debye): 2.1227
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 793.4377
Zero-point vibrational energy (Hartree): 0.156181
Internal energy at 0 K (Hartree): -343.928302
Internal energy at 298.15 K (Hartree): -343.921506
Enthalpy at 298.15 K (Hartree): -343.920562
Free energy at 298.15 K (Hartree): -343.958917
Heat capacity at 298.15 K (cal/mol K): 27.205
Atomization energy at 0 K (kcal/mol): -1679.978389962
Atomization energy at 298.15 K (kcal/mol): -1691.7115532441
Atomization enthalpy at 298.15 K (kcal/mol): -1701.788092766
Atomization free energy at 298.15 K (kcal/mol): -1558.701608059