Molecule SMILES: Cn1c(cc(=O)nn1)O
Rotational constants A, B, C (GHz): 3.27136, 1.4423, 1.00734
Dipole moment mu (Debye): 7.1421
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.1735
Electronic spatial extent r2 (Bohr^2): 1090.6271
Zero-point vibrational energy (Hartree): 0.10053
Internal energy at 0 K (Hartree): -469.999202
Internal energy at 298.15 K (Hartree): -469.991286
Enthalpy at 298.15 K (Hartree): -469.990342
Free energy at 298.15 K (Hartree): -470.031831
Heat capacity at 298.15 K (cal/mol K): 29.068
Atomization energy at 0 K (kcal/mol): -1399.350090072
Atomization energy at 298.15 K (kcal/mol): -1406.82497728
Atomization enthalpy at 298.15 K (kcal/mol): -1414.528905273
Atomization free energy at 298.15 K (kcal/mol): -1302.817243057