Molecule SMILES: Cc1c([nH]c(=NC)o1)O
Rotational constants A, B, C (GHz): 3.24148, 1.17209, 0.8733
Dipole moment mu (Debye): 2.7647
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.1839
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1306.7128
Zero-point vibrational energy (Hartree): 0.134257
Internal energy at 0 K (Hartree): -455.163723
Internal energy at 298.15 K (Hartree): -455.15419
Enthalpy at 298.15 K (Hartree): -455.153246
Free energy at 298.15 K (Hartree): -455.198184
Heat capacity at 298.15 K (cal/mol K): 33.977
Atomization energy at 0 K (kcal/mol): -1650.850049691
Atomization energy at 298.15 K (kcal/mol): -1659.976540587
Atomization enthalpy at 298.15 K (kcal/mol): -1669.459456595
Atomization free energy at 298.15 K (kcal/mol): -1535.718463425