Molecule SMILES: Cc1c(oc(=NC)[nH]1)N
Rotational constants A, B, C (GHz): 3.28422, 1.16077, 0.87108
Dipole moment mu (Debye): 2.8571
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.1785
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1334.5542
Zero-point vibrational energy (Hartree): 0.14662
Internal energy at 0 K (Hartree): -435.29186
Internal energy at 298.15 K (Hartree): -435.281874
Enthalpy at 298.15 K (Hartree): -435.28093
Free energy at 298.15 K (Hartree): -435.327209
Heat capacity at 298.15 K (cal/mol K): 35.182
Atomization energy at 0 K (kcal/mol): -1718.986231929
Atomization energy at 298.15 K (kcal/mol): -1728.7170139921
Atomization enthalpy at 298.15 K (kcal/mol): -1738.792926005
Atomization free energy at 298.15 K (kcal/mol): -1597.674309522