Molecule SMILES: Cc1c(=O)ncncn1
Rotational constants A, B, C (GHz): 2.6045, 1.79466, 1.29322
Dipole moment mu (Debye): 2.8741
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0871
HOMO-LUMO gap (Hartree): 0.1622
Electronic spatial extent r2 (Bohr^2): 966.899
Zero-point vibrational energy (Hartree): 0.101445
Internal energy at 0 K (Hartree): -432.900804
Internal energy at 298.15 K (Hartree): -432.893151
Enthalpy at 298.15 K (Hartree): -432.892207
Free energy at 298.15 K (Hartree): -432.933102
Heat capacity at 298.15 K (cal/mol K): 27.554
Atomization energy at 0 K (kcal/mol): -1474.280312253
Atomization energy at 298.15 K (kcal/mol): -1481.920861837
Atomization enthalpy at 298.15 K (kcal/mol): -1489.62478983
Atomization free energy at 298.15 K (kcal/mol): -1377.795783431