Molecule SMILES: Cc1nnn(n1)C
Rotational constants A, B, C (GHz): 7.49234, 2.17377, 1.72127
Dipole moment mu (Debye): 2.4901
Isotropic polarizability alpha (Bohr^3): 56.13
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 715.5256
Zero-point vibrational energy (Hartree): 0.102635
Internal energy at 0 K (Hartree): -336.816043
Internal energy at 298.15 K (Hartree): -336.809205
Enthalpy at 298.15 K (Hartree): -336.808261
Free energy at 298.15 K (Hartree): -336.84777
Heat capacity at 298.15 K (cal/mol K): 22.699
Atomization energy at 0 K (kcal/mol): -1216.517185305
Atomization energy at 298.15 K (kcal/mol): -1223.779346962
Atomization enthalpy at 298.15 K (kcal/mol): -1230.891533968
Atomization free energy at 298.15 K (kcal/mol): -1131.191021521