Molecule SMILES: CC(=O)c1ncnnn1
Rotational constants A, B, C (GHz): 3.98882, 1.30771, 0.99079
Dipole moment mu (Debye): 0.288
Isotropic polarizability alpha (Bohr^3): 65.93
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.1172
HOMO-LUMO gap (Hartree): 0.1491
Electronic spatial extent r2 (Bohr^2): 1100.0304
Zero-point vibrational energy (Hartree): 0.088043
Internal energy at 0 K (Hartree): -448.910634
Internal energy at 298.15 K (Hartree): -448.902838
Enthalpy at 298.15 K (Hartree): -448.901894
Free energy at 298.15 K (Hartree): -448.944071
Heat capacity at 298.15 K (cal/mol K): 26.926
Atomization energy at 0 K (kcal/mol): -1331.8445543791
Atomization energy at 298.15 K (kcal/mol): -1338.506189923
Atomization enthalpy at 298.15 K (kcal/mol): -1345.6171219111
Atomization free energy at 298.15 K (kcal/mol): -1242.4521322751