Molecule SMILES: CC1CC(=O)N1C(N)=N
Rotational constants A, B, C (GHz): 2.08357, 1.74782, 1.02187
Dipole moment mu (Debye): 0.6596
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1164.1681
Zero-point vibrational energy (Hartree): 0.148184
Internal energy at 0 K (Hartree): -435.316776
Internal energy at 298.15 K (Hartree): -435.307809
Enthalpy at 298.15 K (Hartree): -435.306865
Free energy at 298.15 K (Hartree): -435.350414
Heat capacity at 298.15 K (cal/mol K): 33.581
Atomization energy at 0 K (kcal/mol): -1734.621246173
Atomization energy at 298.15 K (kcal/mol): -1744.9914599071
Atomization enthalpy at 298.15 K (kcal/mol): -1755.0673719201
Atomization free energy at 298.15 K (kcal/mol): -1612.235655867