Molecule SMILES: N=C1CN=C2C=CCN12
Rotational constants A, B, C (GHz): 3.17058, 1.7578, 1.14695
Dipole moment mu (Debye): 2.0345
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 1012.4546
Zero-point vibrational energy (Hartree): 0.127879
Internal energy at 0 K (Hartree): -396.969184
Internal energy at 298.15 K (Hartree): -396.962298
Enthalpy at 298.15 K (Hartree): -396.961354
Free energy at 298.15 K (Hartree): -397.000619
Heat capacity at 298.15 K (cal/mol K): 26.77
Atomization energy at 0 K (kcal/mol): -1653.522610522
Atomization energy at 298.15 K (kcal/mol): -1663.422192506
Atomization enthalpy at 298.15 K (kcal/mol): -1672.312112509
Atomization free energy at 298.15 K (kcal/mol): -1543.381603333