Molecule SMILES: C(C1CN1)C1=NNN=N1
Rotational constants A, B, C (GHz): 3.85317, 1.15983, 1.09018
Dipole moment mu (Debye): 1.7125
Isotropic polarizability alpha (Bohr^3): 69.05
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1125.6679
Zero-point vibrational energy (Hartree): 0.127336
Internal energy at 0 K (Hartree): -430.203827
Internal energy at 298.15 K (Hartree): -430.196326
Enthalpy at 298.15 K (Hartree): -430.195382
Free energy at 298.15 K (Hartree): -430.237013
Heat capacity at 298.15 K (cal/mol K): 27.235
Atomization energy at 0 K (kcal/mol): -1503.212242207
Atomization energy at 298.15 K (kcal/mol): -1512.724651138
Atomization enthalpy at 298.15 K (kcal/mol): -1521.614571141
Atomization free energy at 298.15 K (kcal/mol): -1393.553789439