Molecule SMILES: Cc1ncnc(=O)o1
Rotational constants A, B, C (GHz): 4.01835, 2.0544, 1.37093
Dipole moment mu (Debye): 4.1879
Isotropic polarizability alpha (Bohr^3): 58.54
HOMO energy (Hartree): -0.2875
LUMO energy (Hartree): -0.0845
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 828.0192
Zero-point vibrational energy (Hartree): 0.084058
Internal energy at 0 K (Hartree): -414.725565
Internal energy at 298.15 K (Hartree): -414.718778
Enthalpy at 298.15 K (Hartree): -414.717834
Free energy at 298.15 K (Hartree): -414.757099
Heat capacity at 298.15 K (cal/mol K): 23.722
Atomization energy at 0 K (kcal/mol): -1280.435252045
Atomization energy at 298.15 K (kcal/mol): -1286.841491426
Atomization enthalpy at 298.15 K (kcal/mol): -1293.360054918
Atomization free energy at 298.15 K (kcal/mol): -1199.335988885