Molecule SMILES: Cn1c2c(cn1)onn2
Rotational constants A, B, C (GHz): 3.55692, 1.70641, 1.16167
Dipole moment mu (Debye): 2.9342
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0642
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 960.427
Zero-point vibrational energy (Hartree): 0.090747
Internal energy at 0 K (Hartree): -448.882507
Internal energy at 298.15 K (Hartree): -448.875484
Enthalpy at 298.15 K (Hartree): -448.87454
Free energy at 298.15 K (Hartree): -448.915589
Heat capacity at 298.15 K (cal/mol K): 25.154
Atomization energy at 0 K (kcal/mol): -1314.194608736
Atomization energy at 298.15 K (kcal/mol): -1321.341308737
Atomization enthalpy at 298.15 K (kcal/mol): -1328.452240725
Atomization free energy at 298.15 K (kcal/mol): -1224.579420937