Molecule SMILES: CC1=CC2CC(=O)C1N2
Rotational constants A, B, C (GHz): 2.33745, 1.87805, 1.38212
Dipole moment mu (Debye): 3.285
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 995.8725
Zero-point vibrational energy (Hartree): 0.14972
Internal energy at 0 K (Hartree): -401.967605
Internal energy at 298.15 K (Hartree): -401.960163
Enthalpy at 298.15 K (Hartree): -401.959219
Free energy at 298.15 K (Hartree): -401.999395
Heat capacity at 298.15 K (cal/mol K): 29.588
Atomization energy at 0 K (kcal/mol): -1813.0642637361
Atomization energy at 298.15 K (kcal/mol): -1824.3926837131
Atomization enthalpy at 298.15 K (kcal/mol): -1834.468595726
Atomization free energy at 298.15 K (kcal/mol): -1690.1352506361