Molecule SMILES: N=C1CC2=C(N1)N=CN2
Rotational constants A, B, C (GHz): 4.95007, 1.31376, 1.0464
Dipole moment mu (Debye): 2.9169
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.1876
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1068.1256
Zero-point vibrational energy (Hartree): 0.116593
Internal energy at 0 K (Hartree): -413.028006
Internal energy at 298.15 K (Hartree): -413.021011
Enthalpy at 298.15 K (Hartree): -413.020067
Free energy at 298.15 K (Hartree): -413.059385
Heat capacity at 298.15 K (cal/mol K): 27.26
Atomization energy at 0 K (kcal/mol): -1541.829773576
Atomization energy at 298.15 K (kcal/mol): -1550.771776826
Atomization enthalpy at 298.15 K (kcal/mol): -1559.068700824
Atomization free energy at 298.15 K (kcal/mol): -1438.0309998501