Molecule SMILES: c1c(oc(n1)O)C(=N)N
Rotational constants A, B, C (GHz): 4.17852, 1.14067, 0.89667
Dipole moment mu (Debye): 2.8609
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1201.765
Zero-point vibrational energy (Hartree): 0.102466
Internal energy at 0 K (Hartree): -470.048129
Internal energy at 298.15 K (Hartree): -470.040283
Enthalpy at 298.15 K (Hartree): -470.039339
Free energy at 298.15 K (Hartree): -470.080782
Heat capacity at 298.15 K (cal/mol K): 29.44
Atomization energy at 0 K (kcal/mol): -1430.052222915
Atomization energy at 298.15 K (kcal/mol): -1437.571035753
Atomization enthalpy at 298.15 K (kcal/mol): -1445.274963746
Atomization free energy at 298.15 K (kcal/mol): -1333.534436116