Molecule SMILES: Cc1c(oc(=NC)o1)C
Rotational constants A, B, C (GHz): 3.16496, 1.18864, 0.87825
Dipole moment mu (Debye): 3.7975
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1338.7154
Zero-point vibrational energy (Hartree): 0.145367
Internal energy at 0 K (Hartree): -439.119324
Internal energy at 298.15 K (Hartree): -439.109604
Enthalpy at 298.15 K (Hartree): -439.108659
Free energy at 298.15 K (Hartree): -439.155084
Heat capacity at 298.15 K (cal/mol K): 33.824
Atomization energy at 0 K (kcal/mol): -1771.5934489441
Atomization energy at 298.15 K (kcal/mol): -1781.49177591
Atomization enthalpy at 298.15 K (kcal/mol): -1791.567060414
Atomization free energy at 298.15 K (kcal/mol): -1650.899622902