Molecule SMILES: Cn1c(=O)n(nn1)C
Rotational constants A, B, C (GHz): 3.7795, 2.10563, 1.37587
Dipole moment mu (Debye): 0.018
Isotropic polarizability alpha (Bohr^3): 60.61
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 858.9819
Zero-point vibrational energy (Hartree): 0.107581
Internal energy at 0 K (Hartree): -412.046267
Internal energy at 298.15 K (Hartree): -412.038415
Enthalpy at 298.15 K (Hartree): -412.037471
Free energy at 298.15 K (Hartree): -412.079037
Heat capacity at 298.15 K (cal/mol K): 26.4
Atomization energy at 0 K (kcal/mol): -1320.46091361
Atomization energy at 298.15 K (kcal/mol): -1327.975333885
Atomization enthalpy at 298.15 K (kcal/mol): -1335.679889387
Atomization free energy at 298.15 K (kcal/mol): -1226.406099636