Molecule SMILES: c1nc(=O)ncnn1
Rotational constants A, B, C (GHz): 3.75754, 2.51433, 1.81481
Dipole moment mu (Debye): 3.4687
Isotropic polarizability alpha (Bohr^3): 54.5
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.1386
HOMO-LUMO gap (Hartree): 0.1179
Electronic spatial extent r2 (Bohr^2): 674.1687
Zero-point vibrational energy (Hartree): 0.061022
Internal energy at 0 K (Hartree): -409.600768
Internal energy at 298.15 K (Hartree): -409.594916
Enthalpy at 298.15 K (Hartree): -409.593972
Free energy at 298.15 K (Hartree): -409.630764
Heat capacity at 298.15 K (cal/mol K): 21.083
Atomization energy at 0 K (kcal/mol): -1041.591521447
Atomization energy at 298.15 K (kcal/mol): -1046.806748746
Atomization enthalpy at 298.15 K (kcal/mol): -1052.139320228
Atomization free energy at 298.15 K (kcal/mol): -972.537921051