Molecule SMILES: CC12NC1C1NC21C#N
Rotational constants A, B, C (GHz): 2.7354, 1.66377, 1.19498
Dipole moment mu (Debye): 3.8709
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1022.8461
Zero-point vibrational energy (Hartree): 0.123991
Internal energy at 0 K (Hartree): -396.836432
Internal energy at 298.15 K (Hartree): -396.828616
Enthalpy at 298.15 K (Hartree): -396.827672
Free energy at 298.15 K (Hartree): -396.868536
Heat capacity at 298.15 K (cal/mol K): 30.237
Atomization energy at 0 K (kcal/mol): -1570.219535754
Atomization energy at 298.15 K (kcal/mol): -1579.5355343681
Atomization enthalpy at 298.15 K (kcal/mol): -1588.425454371
Atomization free energy at 298.15 K (kcal/mol): -1460.498332086