Molecule SMILES: Cn1c2c(nco2)nn1
Rotational constants A, B, C (GHz): 3.61952, 1.73695, 1.18252
Dipole moment mu (Debye): 5.1734
Isotropic polarizability alpha (Bohr^3): 65.69
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 949.9675
Zero-point vibrational energy (Hartree): 0.091615
Internal energy at 0 K (Hartree): -448.907889
Internal energy at 298.15 K (Hartree): -448.901182
Enthalpy at 298.15 K (Hartree): -448.900238
Free energy at 298.15 K (Hartree): -448.939318
Heat capacity at 298.15 K (cal/mol K): 24.556
Atomization energy at 0 K (kcal/mol): -1330.122042174
Atomization energy at 298.15 K (kcal/mol): -1337.467035019
Atomization enthalpy at 298.15 K (kcal/mol): -1344.577967007
Atomization free energy at 298.15 K (kcal/mol): -1239.469581998