Molecule SMILES: CN=c1cncnn1C
Rotational constants A, B, C (GHz): 2.64113, 1.62149, 1.01743
Dipole moment mu (Debye): 0.4642
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0714
HOMO-LUMO gap (Hartree): 0.1408
Electronic spatial extent r2 (Bohr^2): 1144.0801
Zero-point vibrational energy (Hartree): 0.136767
Internal energy at 0 K (Hartree): -414.184653
Internal energy at 298.15 K (Hartree): -414.176134
Enthalpy at 298.15 K (Hartree): -414.17519
Free energy at 298.15 K (Hartree): -414.218041
Heat capacity at 298.15 K (cal/mol K): 30.639
Atomization energy at 0 K (kcal/mol): -1639.784555985
Atomization energy at 298.15 K (kcal/mol): -1649.547341007
Atomization enthalpy at 298.15 K (kcal/mol): -1659.030257015
Atomization free energy at 298.15 K (kcal/mol): -1523.875486068