Molecule SMILES: CN1CC1C(=O)C(N)=N
Rotational constants A, B, C (GHz): 3.25255, 1.07127, 0.94678
Dipole moment mu (Debye): 2.3257
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1661
Electronic spatial extent r2 (Bohr^2): 1293.847
Zero-point vibrational energy (Hartree): 0.147061
Internal energy at 0 K (Hartree): -435.256561
Internal energy at 298.15 K (Hartree): -435.247233
Enthalpy at 298.15 K (Hartree): -435.246288
Free energy at 298.15 K (Hartree): -435.290969
Heat capacity at 298.15 K (cal/mol K): 34.408
Atomization energy at 0 K (kcal/mol): -1696.835791738
Atomization energy at 298.15 K (kcal/mol): -1706.979474723
Atomization enthalpy at 298.15 K (kcal/mol): -1717.054759227
Atomization free energy at 298.15 K (kcal/mol): -1574.933383362