Molecule SMILES: Cc1c(oc(=NC)o1)O
Rotational constants A, B, C (GHz): 3.29176, 1.19118, 0.88541
Dipole moment mu (Debye): 3.1861
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1285.0795
Zero-point vibrational energy (Hartree): 0.121764
Internal energy at 0 K (Hartree): -475.039554
Internal energy at 298.15 K (Hartree): -475.030139
Enthalpy at 298.15 K (Hartree): -475.029195
Free energy at 298.15 K (Hartree): -475.074584
Heat capacity at 298.15 K (cal/mol K): 32.672
Atomization energy at 0 K (kcal/mol): -1585.2038231651
Atomization energy at 298.15 K (kcal/mol): -1593.5158073791
Atomization enthalpy at 298.15 K (kcal/mol): -1602.405727382
Atomization free energy at 298.15 K (kcal/mol): -1477.1668536531