Molecule SMILES: OCC1=CC=NNC1=N
Rotational constants A, B, C (GHz): 2.71377, 1.46523, 0.95709
Dipole moment mu (Debye): 0.4381
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1634
Electronic spatial extent r2 (Bohr^2): 1160.118
Zero-point vibrational energy (Hartree): 0.126314
Internal energy at 0 K (Hartree): -434.074238
Internal energy at 298.15 K (Hartree): -434.066197
Enthalpy at 298.15 K (Hartree): -434.065253
Free energy at 298.15 K (Hartree): -434.106987
Heat capacity at 298.15 K (cal/mol K): 30.099
Atomization energy at 0 K (kcal/mol): -1582.769088245
Atomization energy at 298.15 K (kcal/mol): -1591.943269825
Atomization enthalpy at 298.15 K (kcal/mol): -1600.833189828
Atomization free energy at 298.15 K (kcal/mol): -1473.1966042101