Molecule SMILES: c1c(oc(n1)N)C(=N)N
Rotational constants A, B, C (GHz): 4.12204, 1.13492, 0.8916
Dipole moment mu (Debye): 3.9805
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1227.0958
Zero-point vibrational energy (Hartree): 0.114857
Internal energy at 0 K (Hartree): -450.172052
Internal energy at 298.15 K (Hartree): -450.163882
Enthalpy at 298.15 K (Hartree): -450.162937
Free energy at 298.15 K (Hartree): -450.205183
Heat capacity at 298.15 K (cal/mol K): 30.802
Atomization energy at 0 K (kcal/mol): -1495.544082227
Atomization energy at 298.15 K (kcal/mol): -1503.748134893
Atomization enthalpy at 298.15 K (kcal/mol): -1512.044431382
Atomization free energy at 298.15 K (kcal/mol): -1392.588680597