Molecule SMILES: Cc1nc2c(o1)ocn2
Rotational constants A, B, C (GHz): 5.44266, 1.35316, 1.09109
Dipole moment mu (Debye): 2.5093
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1026.8059
Zero-point vibrational energy (Hartree): 0.090852
Internal energy at 0 K (Hartree): -452.769527
Internal energy at 298.15 K (Hartree): -452.762769
Enthalpy at 298.15 K (Hartree): -452.761824
Free energy at 298.15 K (Hartree): -452.800956
Heat capacity at 298.15 K (cal/mol K): 24.928
Atomization energy at 0 K (kcal/mol): -1404.173751755
Atomization energy at 298.15 K (kcal/mol): -1411.48736915
Atomization enthalpy at 298.15 K (kcal/mol): -1418.597673629
Atomization free energy at 298.15 K (kcal/mol): -1313.881481745