Molecule SMILES: CC1CC2=NCC(=N)N12
Rotational constants A, B, C (GHz): 2.55818, 1.71945, 1.12593
Dipole moment mu (Debye): 1.8844
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1092.508
Zero-point vibrational energy (Hartree): 0.149315
Internal energy at 0 K (Hartree): -398.132979
Internal energy at 298.15 K (Hartree): -398.124943
Enthalpy at 298.15 K (Hartree): -398.123999
Free energy at 298.15 K (Hartree): -398.166262
Heat capacity at 298.15 K (cal/mol K): 30.303
Atomization energy at 0 K (kcal/mol): -1755.962827263
Atomization energy at 298.15 K (kcal/mol): -1766.917879385
Atomization enthalpy at 298.15 K (kcal/mol): -1776.993791398
Atomization free energy at 298.15 K (kcal/mol): -1633.6104949341