Molecule SMILES: c1c(oc(n1)N)NC=N
Rotational constants A, B, C (GHz): 5.61792, 0.97255, 0.82994
Dipole moment mu (Debye): 4.2098
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.1825
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1310.7066
Zero-point vibrational energy (Hartree): 0.114508
Internal energy at 0 K (Hartree): -450.15777
Internal energy at 298.15 K (Hartree): -450.149491
Enthalpy at 298.15 K (Hartree): -450.148547
Free energy at 298.15 K (Hartree): -450.190881
Heat capacity at 298.15 K (cal/mol K): 30.385
Atomization energy at 0 K (kcal/mol): -1486.581998689
Atomization energy at 298.15 K (kcal/mol): -1494.717652874
Atomization enthalpy at 298.15 K (kcal/mol): -1503.014576872
Atomization free energy at 298.15 K (kcal/mol): -1383.614046879