Molecule SMILES: CCN1C2C3C1C2N3C
Rotational constants A, B, C (GHz): 5.58633, 0.97117, 0.95831
Dipole moment mu (Debye): 1.1563
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1343.0557
Zero-point vibrational energy (Hartree): 0.18159
Internal energy at 0 K (Hartree): -383.143031
Internal energy at 298.15 K (Hartree): -383.134559
Enthalpy at 298.15 K (Hartree): -383.133615
Free energy at 298.15 K (Hartree): -383.175983
Heat capacity at 298.15 K (cal/mol K): 33.028
Atomization energy at 0 K (kcal/mol): -1910.532099161
Atomization energy at 298.15 K (kcal/mol): -1923.8798431001
Atomization enthalpy at 298.15 K (kcal/mol): -1935.734743128
Atomization free energy at 298.15 K (kcal/mol): -1768.223725614