Molecule SMILES: N=C1NC=NC=CC1=N
Rotational constants A, B, C (GHz): 2.64022, 1.73469, 1.0932
Dipole moment mu (Debye): 2.9527
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.1698
Electronic spatial extent r2 (Bohr^2): 1047.1519
Zero-point vibrational energy (Hartree): 0.115873
Internal energy at 0 K (Hartree): -412.997707
Internal energy at 298.15 K (Hartree): -412.990282
Enthalpy at 298.15 K (Hartree): -412.989337
Free energy at 298.15 K (Hartree): -413.030421
Heat capacity at 298.15 K (cal/mol K): 27.892
Atomization energy at 0 K (kcal/mol): -1522.816878385
Atomization energy at 298.15 K (kcal/mol): -1531.489052765
Atomization enthalpy at 298.15 K (kcal/mol): -1539.785349254
Atomization free energy at 298.15 K (kcal/mol): -1419.855829174