Molecule SMILES: Cn1c(=O)ccnc1N
Rotational constants A, B, C (GHz): 2.41428, 1.95159, 1.08763
Dipole moment mu (Debye): 4.0879
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 1049.0147
Zero-point vibrational energy (Hartree): 0.126961
Internal energy at 0 K (Hartree): -434.148292
Internal energy at 298.15 K (Hartree): -434.14046
Enthalpy at 298.15 K (Hartree): -434.139516
Free energy at 298.15 K (Hartree): -434.180378
Heat capacity at 298.15 K (cal/mol K): 30.111
Atomization energy at 0 K (kcal/mol): -1629.2386397311
Atomization energy at 298.15 K (kcal/mol): -1638.543970692
Atomization enthalpy at 298.15 K (kcal/mol): -1647.433890695
Atomization free energy at 298.15 K (kcal/mol): -1519.250117229