Molecule SMILES: CCc1cncn1CC
Rotational constants A, B, C (GHz): 1.83017, 1.71684, 0.99728
Dipole moment mu (Debye): 4.0698
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1264.0569
Zero-point vibrational energy (Hartree): 0.183816
Internal energy at 0 K (Hartree): -383.319596
Internal energy at 298.15 K (Hartree): -383.310208
Enthalpy at 298.15 K (Hartree): -383.309264
Free energy at 298.15 K (Hartree): -383.354222
Heat capacity at 298.15 K (cal/mol K): 34.34
Atomization energy at 0 K (kcal/mol): -2021.328225746
Atomization energy at 298.15 K (kcal/mol): -2034.101171441
Atomization enthalpy at 298.15 K (kcal/mol): -2045.956071469
Atomization free energy at 298.15 K (kcal/mol): -1880.070302265