Molecule SMILES: CC12CC1C(=O)C(N)=N2
Rotational constants A, B, C (GHz): 2.90276, 1.49679, 1.16017
Dipole moment mu (Debye): 0.9149
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 1081.3204
Zero-point vibrational energy (Hartree): 0.136431
Internal energy at 0 K (Hartree): -418.040739
Internal energy at 298.15 K (Hartree): -418.032542
Enthalpy at 298.15 K (Hartree): -418.031597
Free energy at 298.15 K (Hartree): -418.072964
Heat capacity at 298.15 K (cal/mol K): 32.056
Atomization energy at 0 K (kcal/mol): -1710.352335598
Atomization energy at 298.15 K (kcal/mol): -1720.317806027
Atomization enthalpy at 298.15 K (kcal/mol): -1729.800094526
Atomization free energy at 298.15 K (kcal/mol): -1594.0736628801