Molecule SMILES: Cn1c(nc(=O)nn1)O
Rotational constants A, B, C (GHz): 3.28596, 1.51632, 1.04439
Dipole moment mu (Debye): 6.701
Isotropic polarizability alpha (Bohr^3): 64.68
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0762
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 1046.7098
Zero-point vibrational energy (Hartree): 0.089138
Internal energy at 0 K (Hartree): -486.068126
Internal energy at 298.15 K (Hartree): -486.06033
Enthalpy at 298.15 K (Hartree): -486.059386
Free energy at 298.15 K (Hartree): -486.101573
Heat capacity at 298.15 K (cal/mol K): 27.649
Atomization energy at 0 K (kcal/mol): -1293.996349044
Atomization energy at 298.15 K (kcal/mol): -1300.657357079
Atomization enthalpy at 298.15 K (kcal/mol): -1307.768289067
Atomization free energy at 298.15 K (kcal/mol): -1204.354178358