Molecule SMILES: C1CC12C(=O)NC=N2
Rotational constants A, B, C (GHz): 3.27282, 2.49773, 1.59262
Dipole moment mu (Debye): 2.0785
Isotropic polarizability alpha (Bohr^3): 63.72
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 777.0071
Zero-point vibrational energy (Hartree): 0.109124
Internal energy at 0 K (Hartree): -378.762693
Internal energy at 298.15 K (Hartree): -378.756193
Enthalpy at 298.15 K (Hartree): -378.755249
Free energy at 298.15 K (Hartree): -378.793231
Heat capacity at 298.15 K (cal/mol K): 24.867
Atomization energy at 0 K (kcal/mol): -1440.066639046
Atomization energy at 298.15 K (kcal/mol): -1448.430706507
Atomization enthalpy at 298.15 K (kcal/mol): -1456.135262009
Atomization free energy at 298.15 K (kcal/mol): -1345.227438822