Molecule SMILES: Cn1cnc(=O)nn1
Rotational constants A, B, C (GHz): 5.61804, 1.72389, 1.36562
Dipole moment mu (Debye): 7.076
Isotropic polarizability alpha (Bohr^3): 60.16
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0792
HOMO-LUMO gap (Hartree): 0.1677
Electronic spatial extent r2 (Bohr^2): 839.7479
Zero-point vibrational energy (Hartree): 0.084041
Internal energy at 0 K (Hartree): -410.82435
Internal energy at 298.15 K (Hartree): -410.817494
Enthalpy at 298.15 K (Hartree): -410.81655
Free energy at 298.15 K (Hartree): -410.856159
Heat capacity at 298.15 K (cal/mol K): 23.78
Atomization energy at 0 K (kcal/mol): -1181.548618771
Atomization energy at 298.15 K (kcal/mol): -1187.910932522
Atomization enthalpy at 298.15 K (kcal/mol): -1194.429496014
Atomization free energy at 298.15 K (kcal/mol): -1100.26173042