Molecule SMILES: Cn1c2c(cn1)cno2
Rotational constants A, B, C (GHz): 3.47614, 1.7168, 1.15771
Dipole moment mu (Debye): 1.3793
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 978.6787
Zero-point vibrational energy (Hartree): 0.103426
Internal energy at 0 K (Hartree): -432.846224
Internal energy at 298.15 K (Hartree): -432.839192
Enthalpy at 298.15 K (Hartree): -432.838248
Free energy at 298.15 K (Hartree): -432.878594
Heat capacity at 298.15 K (cal/mol K): 25.574
Atomization energy at 0 K (kcal/mol): -1440.030871033
Atomization energy at 298.15 K (kcal/mol): -1448.0611037061
Atomization enthalpy at 298.15 K (kcal/mol): -1455.765031699
Atomization free energy at 298.15 K (kcal/mol): -1343.591522859