Molecule SMILES: Cn1c(=O)ncnn1
Rotational constants A, B, C (GHz): 3.55628, 2.54255, 1.49642
Dipole moment mu (Debye): 2.1212
Isotropic polarizability alpha (Bohr^3): 59.03
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.1022
HOMO-LUMO gap (Hartree): 0.1616
Electronic spatial extent r2 (Bohr^2): 764.1735
Zero-point vibrational energy (Hartree): 0.084876
Internal energy at 0 K (Hartree): -410.837589
Internal energy at 298.15 K (Hartree): -410.83106
Enthalpy at 298.15 K (Hartree): -410.830116
Free energy at 298.15 K (Hartree): -410.868519
Heat capacity at 298.15 K (cal/mol K): 23.202
Atomization energy at 0 K (kcal/mol): -1189.856210422
Atomization energy at 298.15 K (kcal/mol): -1196.423719616
Atomization enthalpy at 298.15 K (kcal/mol): -1202.942283108
Atomization free energy at 298.15 K (kcal/mol): -1108.01774166