Molecule SMILES: Cc1c([nH]c(n1)O)NC
Rotational constants A, B, C (GHz): 2.61632, 1.27459, 0.91071
Dipole moment mu (Debye): 1.7269
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.1856
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1287.1864
Zero-point vibrational energy (Hartree): 0.148052
Internal energy at 0 K (Hartree): -435.305753
Internal energy at 298.15 K (Hartree): -435.296294
Enthalpy at 298.15 K (Hartree): -435.29535
Free energy at 298.15 K (Hartree): -435.340315
Heat capacity at 298.15 K (cal/mol K): 34.321
Atomization energy at 0 K (kcal/mol): -1727.704214466
Atomization energy at 298.15 K (kcal/mol): -1737.765693772
Atomization enthalpy at 298.15 K (kcal/mol): -1747.841605785
Atomization free energy at 298.15 K (kcal/mol): -1605.898442476