Molecule SMILES: CNc1c(c(no1)O)N
Rotational constants A, B, C (GHz): 3.20892, 1.24709, 0.9121
Dipole moment mu (Debye): 2.3786
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1232.6773
Zero-point vibrational energy (Hartree): 0.124846
Internal energy at 0 K (Hartree): -471.189409
Internal energy at 298.15 K (Hartree): -471.180369
Enthalpy at 298.15 K (Hartree): -471.179424
Free energy at 298.15 K (Hartree): -471.223239
Heat capacity at 298.15 K (cal/mol K): 32.651
Atomization energy at 0 K (kcal/mol): -1518.364074521
Atomization energy at 298.15 K (kcal/mol): -1526.910747101
Atomization enthalpy at 298.15 K (kcal/mol): -1535.800039595
Atomization free energy at 298.15 K (kcal/mol): -1409.213904043