Molecule SMILES: Cc1nc2c(o1)cn[nH]2
Rotational constants A, B, C (GHz): 5.48348, 1.30896, 1.0637
Dipole moment mu (Debye): 1.8244
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1060.0776
Zero-point vibrational energy (Hartree): 0.104039
Internal energy at 0 K (Hartree): -432.894633
Internal energy at 298.15 K (Hartree): -432.887726
Enthalpy at 298.15 K (Hartree): -432.886782
Free energy at 298.15 K (Hartree): -432.926121
Heat capacity at 298.15 K (cal/mol K): 25.879
Atomization energy at 0 K (kcal/mol): -1470.407954214
Atomization energy at 298.15 K (kcal/mol): -1478.516625512
Atomization enthalpy at 298.15 K (kcal/mol): -1486.220553505
Atomization free energy at 298.15 K (kcal/mol): -1373.415143102