Molecule SMILES: Cn1c(cccc1=O)N
Rotational constants A, B, C (GHz): 2.34146, 1.92454, 1.06471
Dipole moment mu (Debye): 5.2497
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.1915
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.1746
Electronic spatial extent r2 (Bohr^2): 1083.0415
Zero-point vibrational energy (Hartree): 0.138151
Internal energy at 0 K (Hartree): -418.082113
Internal energy at 298.15 K (Hartree): -418.074077
Enthalpy at 298.15 K (Hartree): -418.073133
Free energy at 298.15 K (Hartree): -418.114302
Heat capacity at 298.15 K (cal/mol K): 31.399
Atomization energy at 0 K (kcal/mol): -1736.314892964
Atomization energy at 298.15 K (kcal/mol): -1746.381392342
Atomization enthalpy at 298.15 K (kcal/mol): -1755.86430835
Atomization free energy at 298.15 K (kcal/mol): -1620.013629922