Molecule SMILES: Cn1c(=O)nccn1
Rotational constants A, B, C (GHz): 3.51631, 2.50597, 1.47663
Dipole moment mu (Debye): 3.828
Isotropic polarizability alpha (Bohr^3): 63.68
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0835
HOMO-LUMO gap (Hartree): 0.17
Electronic spatial extent r2 (Bohr^2): 786.906
Zero-point vibrational energy (Hartree): 0.097162
Internal energy at 0 K (Hartree): -394.80978
Internal energy at 298.15 K (Hartree): -394.803167
Enthalpy at 298.15 K (Hartree): -394.802223
Free energy at 298.15 K (Hartree): -394.840775
Heat capacity at 298.15 K (cal/mol K): 23.937
Atomization energy at 0 K (kcal/mol): -1321.009983985
Atomization energy at 298.15 K (kcal/mol): -1328.413962676
Atomization enthalpy at 298.15 K (kcal/mol): -1335.525522173
Atomization free energy at 298.15 K (kcal/mol): -1232.834929341