Molecule SMILES: CCc1cncnc1
Rotational constants A, B, C (GHz): 4.80529, 1.49792, 1.25376
Dipole moment mu (Debye): 2.7312
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 981.1941
Zero-point vibrational energy (Hartree): 0.133126
Internal energy at 0 K (Hartree): -342.844588
Internal energy at 298.15 K (Hartree): -342.837477
Enthalpy at 298.15 K (Hartree): -342.836533
Free energy at 298.15 K (Hartree): -342.876565
Heat capacity at 298.15 K (cal/mol K): 25.927
Atomization energy at 0 K (kcal/mol): -1627.78972145
Atomization energy at 298.15 K (kcal/mol): -1637.548113909
Atomization enthalpy at 298.15 K (kcal/mol): -1646.438661421
Atomization free energy at 298.15 K (kcal/mol): -1520.7385685771