Molecule SMILES: c1c(c(ncn1)C=O)N
Rotational constants A, B, C (GHz): 3.24966, 1.53768, 1.04378
Dipole moment mu (Debye): 2.5048
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0828
HOMO-LUMO gap (Hartree): 0.1498
Electronic spatial extent r2 (Bohr^2): 1049.5006
Zero-point vibrational energy (Hartree): 0.102632
Internal energy at 0 K (Hartree): -432.936438
Internal energy at 298.15 K (Hartree): -432.928817
Enthalpy at 298.15 K (Hartree): -432.927872
Free energy at 298.15 K (Hartree): -432.969361
Heat capacity at 298.15 K (cal/mol K): 27.832
Atomization energy at 0 K (kcal/mol): -1496.640967959
Atomization energy at 298.15 K (kcal/mol): -1504.301597831
Atomization enthalpy at 298.15 K (kcal/mol): -1512.004898315
Atomization free energy at 298.15 K (kcal/mol): -1400.548632262