Molecule SMILES: CC1CCC2=NC=NN12
Rotational constants A, B, C (GHz): 2.91896, 1.74388, 1.152
Dipole moment mu (Debye): 3.718
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1053.9624
Zero-point vibrational energy (Hartree): 0.15183
Internal energy at 0 K (Hartree): -398.17709
Internal energy at 298.15 K (Hartree): -398.169742
Enthalpy at 298.15 K (Hartree): -398.168798
Free energy at 298.15 K (Hartree): -398.209029
Heat capacity at 298.15 K (cal/mol K): 28.124
Atomization energy at 0 K (kcal/mol): -1783.6428767621
Atomization energy at 298.15 K (kcal/mol): -1795.029655076
Atomization enthalpy at 298.15 K (kcal/mol): -1805.105567089
Atomization free energy at 298.15 K (kcal/mol): -1660.4471723371