Molecule SMILES: CCc1cncn1C
Rotational constants A, B, C (GHz): 3.27473, 1.82901, 1.29082
Dipole moment mu (Debye): 3.9891
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 980.1498
Zero-point vibrational energy (Hartree): 0.155304
Internal energy at 0 K (Hartree): -344.029734
Internal energy at 298.15 K (Hartree): -344.021548
Enthalpy at 298.15 K (Hartree): -344.020603
Free energy at 298.15 K (Hartree): -344.062641
Heat capacity at 298.15 K (cal/mol K): 29.449
Atomization energy at 0 K (kcal/mol): -1743.62788285
Atomization energy at 298.15 K (kcal/mol): -1754.488808622
Atomization enthalpy at 298.15 K (kcal/mol): -1764.564720635
Atomization free energy at 298.15 K (kcal/mol): -1623.789351575