Molecule SMILES: C1NC1C1=NC=NN1
Rotational constants A, B, C (GHz): 6.26873, 1.49793, 1.31568
Dipole moment mu (Debye): 3.643
Isotropic polarizability alpha (Bohr^3): 62.99
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 900.0255
Zero-point vibrational energy (Hartree): 0.111244
Internal energy at 0 K (Hartree): -374.900401
Internal energy at 298.15 K (Hartree): -374.894059
Enthalpy at 298.15 K (Hartree): -374.893115
Free energy at 298.15 K (Hartree): -374.931326
Heat capacity at 298.15 K (cal/mol K): 23.328
Atomization energy at 0 K (kcal/mol): -1365.604538579
Atomization energy at 298.15 K (kcal/mol): -1374.067124953
Atomization enthalpy at 298.15 K (kcal/mol): -1381.771680455
Atomization free energy at 298.15 K (kcal/mol): -1270.647994172