Molecule SMILES: Cc1nc(=O)ncn1C
Rotational constants A, B, C (GHz): 3.15043, 1.45736, 1.00902
Dipole moment mu (Debye): 8.8094
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1131.9282
Zero-point vibrational energy (Hartree): 0.125109
Internal energy at 0 K (Hartree): -434.127329
Internal energy at 298.15 K (Hartree): -434.119012
Enthalpy at 298.15 K (Hartree): -434.118067
Free energy at 298.15 K (Hartree): -434.161026
Heat capacity at 298.15 K (cal/mol K): 29.856
Atomization energy at 0 K (kcal/mol): -1616.084168564
Atomization energy at 298.15 K (kcal/mol): -1625.08515766
Atomization enthalpy at 298.15 K (kcal/mol): -1633.974450154
Atomization free energy at 298.15 K (kcal/mol): -1507.106563061