Molecule SMILES: CN1C(=N)CN=C1CN
Rotational constants A, B, C (GHz): 3.14373, 1.23297, 0.90462
Dipole moment mu (Debye): 0.3062
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1280.6071
Zero-point vibrational energy (Hartree): 0.160794
Internal energy at 0 K (Hartree): -415.412517
Internal energy at 298.15 K (Hartree): -415.403
Enthalpy at 298.15 K (Hartree): -415.402056
Free energy at 298.15 K (Hartree): -415.447627
Heat capacity at 298.15 K (cal/mol K): 33.716
Atomization energy at 0 K (kcal/mol): -1782.428646847
Atomization energy at 298.15 K (kcal/mol): -1793.342283375
Atomization enthalpy at 298.15 K (kcal/mol): -1804.011191393
Atomization free energy at 298.15 K (kcal/mol): -1654.229185656