Molecule SMILES: c1cc(oc1N)NC=N
Rotational constants A, B, C (GHz): 3.62805, 1.07, 0.9496
Dipole moment mu (Debye): 1.0424
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.1829
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1254.723
Zero-point vibrational energy (Hartree): 0.125407
Internal energy at 0 K (Hartree): -434.088177
Internal energy at 298.15 K (Hartree): -434.079558
Enthalpy at 298.15 K (Hartree): -434.078613
Free energy at 298.15 K (Hartree): -434.122198
Heat capacity at 298.15 K (cal/mol K): 31.546
Atomization energy at 0 K (kcal/mol): -1591.515936196
Atomization energy at 298.15 K (kcal/mol): -1600.3274175741
Atomization enthalpy at 298.15 K (kcal/mol): -1609.216710068
Atomization free energy at 298.15 K (kcal/mol): -1482.741643609