Molecule SMILES: CCc1ncnc(n1)C
Rotational constants A, B, C (GHz): 3.12606, 1.23716, 0.96046
Dipole moment mu (Debye): 0.7386
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1267.036
Zero-point vibrational energy (Hartree): 0.148362
Internal energy at 0 K (Hartree): -398.203805
Internal energy at 298.15 K (Hartree): -398.194864
Enthalpy at 298.15 K (Hartree): -398.19392
Free energy at 298.15 K (Hartree): -398.239927
Heat capacity at 298.15 K (cal/mol K): 31.179
Atomization energy at 0 K (kcal/mol): -1800.406779697
Atomization energy at 298.15 K (kcal/mol): -1810.793936174
Atomization enthalpy at 298.15 K (kcal/mol): -1820.869848187
Atomization free energy at 298.15 K (kcal/mol): -1679.8359454191