Molecule SMILES: Cc1nc2c(o1)nno2
Rotational constants A, B, C (GHz): 5.42535, 1.35082, 1.08886
Dipole moment mu (Debye): 4.3621
Isotropic polarizability alpha (Bohr^3): 64.68
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1010.4785
Zero-point vibrational energy (Hartree): 0.077386
Internal energy at 0 K (Hartree): -468.779937
Internal energy at 298.15 K (Hartree): -468.772933
Enthalpy at 298.15 K (Hartree): -468.771988
Free energy at 298.15 K (Hartree): -468.811698
Heat capacity at 298.15 K (cal/mol K): 25.047
Atomization energy at 0 K (kcal/mol): -1262.1019491011
Atomization energy at 298.15 K (kcal/mol): -1268.372019029
Atomization enthalpy at 298.15 K (kcal/mol): -1274.8893275031
Atomization free energy at 298.15 K (kcal/mol): -1178.395386046