Molecule SMILES: CC1CNC(=O)C(N)=N1
Rotational constants A, B, C (GHz): 2.91762, 1.38923, 0.97835
Dipole moment mu (Debye): 1.8869
Isotropic polarizability alpha (Bohr^3): 76.0
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1194.262
Zero-point vibrational energy (Hartree): 0.149805
Internal energy at 0 K (Hartree): -435.327223
Internal energy at 298.15 K (Hartree): -435.318691
Enthalpy at 298.15 K (Hartree): -435.317747
Free energy at 298.15 K (Hartree): -435.360048
Heat capacity at 298.15 K (cal/mol K): 32.922
Atomization energy at 0 K (kcal/mol): -1741.176832696
Atomization energy at 298.15 K (kcal/mol): -1751.820012845
Atomization enthalpy at 298.15 K (kcal/mol): -1761.895924858
Atomization free energy at 298.15 K (kcal/mol): -1618.281077573