Molecule SMILES: Cc1nc2c(o1)nc[nH]2
Rotational constants A, B, C (GHz): 5.39325, 1.34318, 1.08261
Dipole moment mu (Debye): 2.3224
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1047.4933
Zero-point vibrational energy (Hartree): 0.103893
Internal energy at 0 K (Hartree): -432.913562
Internal energy at 298.15 K (Hartree): -432.906649
Enthalpy at 298.15 K (Hartree): -432.905705
Free energy at 298.15 K (Hartree): -432.945006
Heat capacity at 298.15 K (cal/mol K): 25.955
Atomization energy at 0 K (kcal/mol): -1482.2860720751
Atomization energy at 298.15 K (kcal/mol): -1490.3909783191
Atomization enthalpy at 298.15 K (kcal/mol): -1498.094906312
Atomization free energy at 298.15 K (kcal/mol): -1385.265650567