Molecule SMILES: c1c(coc1N)NC=N
Rotational constants A, B, C (GHz): 5.60562, 0.93143, 0.79945
Dipole moment mu (Debye): 3.3851
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.1746
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1366.2127
Zero-point vibrational energy (Hartree): 0.125768
Internal energy at 0 K (Hartree): -434.090414
Internal energy at 298.15 K (Hartree): -434.081902
Enthalpy at 298.15 K (Hartree): -434.080957
Free energy at 298.15 K (Hartree): -434.123577
Heat capacity at 298.15 K (cal/mol K): 31.83
Atomization energy at 0 K (kcal/mol): -1592.919673829
Atomization energy at 298.15 K (kcal/mol): -1601.79829867
Atomization enthalpy at 298.15 K (kcal/mol): -1610.687591164
Atomization free energy at 298.15 K (kcal/mol): -1483.60697852