Molecule SMILES: Cn1c(cnn1)C(=O)N
Rotational constants A, B, C (GHz): 2.87418, 1.55137, 1.01697
Dipole moment mu (Debye): 3.479
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1092.5827
Zero-point vibrational energy (Hartree): 0.11391
Internal energy at 0 K (Hartree): -450.162145
Internal energy at 298.15 K (Hartree): -450.153766
Enthalpy at 298.15 K (Hartree): -450.152822
Free energy at 298.15 K (Hartree): -450.195739
Heat capacity at 298.15 K (cal/mol K): 29.861
Atomization energy at 0 K (kcal/mol): -1489.327350564
Atomization energy at 298.15 K (kcal/mol): -1497.400253849
Atomization enthalpy at 298.15 K (kcal/mol): -1505.697177847
Atomization free energy at 298.15 K (kcal/mol): -1386.662485601