Molecule SMILES: NC1=NC=NC=CC1=N
Rotational constants A, B, C (GHz): 2.80325, 1.72761, 1.06887
Dipole moment mu (Debye): 2.1082
Isotropic polarizability alpha (Bohr^3): 84.16
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1049.5265
Zero-point vibrational energy (Hartree): 0.11611
Internal energy at 0 K (Hartree): -413.022437
Internal energy at 298.15 K (Hartree): -413.015095
Enthalpy at 298.15 K (Hartree): -413.014151
Free energy at 298.15 K (Hartree): -413.054873
Heat capacity at 298.15 K (cal/mol K): 28.083
Atomization energy at 0 K (kcal/mol): -1538.335175955
Atomization energy at 298.15 K (kcal/mol): -1547.059433582
Atomization enthalpy at 298.15 K (kcal/mol): -1555.35635758
Atomization free energy at 298.15 K (kcal/mol): -1435.199679242