Molecule SMILES: Cc1c(ocn1)NC=N
Rotational constants A, B, C (GHz): 2.72726, 1.35515, 1.07122
Dipole moment mu (Debye): 3.5048
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1146.6861
Zero-point vibrational energy (Hartree): 0.125002
Internal energy at 0 K (Hartree): -434.100609
Internal energy at 298.15 K (Hartree): -434.091979
Enthalpy at 298.15 K (Hartree): -434.091035
Free energy at 298.15 K (Hartree): -434.135167
Heat capacity at 298.15 K (cal/mol K): 30.437
Atomization energy at 0 K (kcal/mol): -1599.317128084
Atomization energy at 298.15 K (kcal/mol): -1608.121706863
Atomization enthalpy at 298.15 K (kcal/mol): -1617.011626866
Atomization free energy at 298.15 K (kcal/mol): -1490.8798078301