Molecule SMILES: Cc1c(oc(=NC)o1)N
Rotational constants A, B, C (GHz): 3.26711, 1.1836, 0.88247
Dipole moment mu (Debye): 3.5708
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1309.3904
Zero-point vibrational energy (Hartree): 0.134494
Internal energy at 0 K (Hartree): -455.165083
Internal energy at 298.15 K (Hartree): -455.155553
Enthalpy at 298.15 K (Hartree): -455.154609
Free energy at 298.15 K (Hartree): -455.200493
Heat capacity at 298.15 K (cal/mol K): 33.461
Atomization energy at 0 K (kcal/mol): -1651.703461931
Atomization energy at 298.15 K (kcal/mol): -1660.831835354
Atomization enthalpy at 298.15 K (kcal/mol): -1670.314751362
Atomization free energy at 298.15 K (kcal/mol): -1537.167381706