Molecule SMILES: Cn1cnc2c1cno2
Rotational constants A, B, C (GHz): 3.56496, 1.66412, 1.14272
Dipole moment mu (Debye): 6.3367
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 989.1816
Zero-point vibrational energy (Hartree): 0.103927
Internal energy at 0 K (Hartree): -432.863635
Internal energy at 298.15 K (Hartree): -432.856832
Enthalpy at 298.15 K (Hartree): -432.855888
Free energy at 298.15 K (Hartree): -432.895094
Heat capacity at 298.15 K (cal/mol K): 25.285
Atomization energy at 0 K (kcal/mol): -1450.956430232
Atomization energy at 298.15 K (kcal/mol): -1459.130362466
Atomization enthalpy at 298.15 K (kcal/mol): -1466.834290459
Atomization free energy at 298.15 K (kcal/mol): -1353.945421359