Molecule SMILES: c1c(oc(n1)O)NC=N
Rotational constants A, B, C (GHz): 3.95229, 1.05792, 0.96212
Dipole moment mu (Debye): 2.6157
Isotropic polarizability alpha (Bohr^3): 66.07
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1205.2618
Zero-point vibrational energy (Hartree): 0.102224
Internal energy at 0 K (Hartree): -470.032538
Internal energy at 298.15 K (Hartree): -470.02461
Enthalpy at 298.15 K (Hartree): -470.023665
Free energy at 298.15 K (Hartree): -470.06597
Heat capacity at 298.15 K (cal/mol K): 28.64
Atomization energy at 0 K (kcal/mol): -1420.268730096
Atomization energy at 298.15 K (kcal/mol): -1427.736087196
Atomization enthalpy at 298.15 K (kcal/mol): -1435.43938768
Atomization free energy at 298.15 K (kcal/mol): -1324.239772808