Molecule SMILES: CN1N=NC=C1OC=N
Rotational constants A, B, C (GHz): 3.02228, 1.45652, 1.155
Dipole moment mu (Debye): 5.7406
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1049.928
Zero-point vibrational energy (Hartree): 0.113381
Internal energy at 0 K (Hartree): -450.112785
Internal energy at 298.15 K (Hartree): -450.10467
Enthalpy at 298.15 K (Hartree): -450.103726
Free energy at 298.15 K (Hartree): -450.146121
Heat capacity at 298.15 K (cal/mol K): 28.556
Atomization energy at 0 K (kcal/mol): -1458.353506324
Atomization energy at 298.15 K (kcal/mol): -1466.592071985
Atomization enthalpy at 298.15 K (kcal/mol): -1474.888995983
Atomization free energy at 298.15 K (kcal/mol): -1355.526744039