Molecule SMILES: OCC1=CC(=N)ON=N1
Rotational constants A, B, C (GHz): 3.05829, 1.25699, 0.89914
Dipole moment mu (Debye): 2.3914
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0958
HOMO-LUMO gap (Hartree): 0.1641
Electronic spatial extent r2 (Bohr^2): 1200.8228
Zero-point vibrational energy (Hartree): 0.099554
Internal energy at 0 K (Hartree): -469.952745
Internal energy at 298.15 K (Hartree): -469.944648
Enthalpy at 298.15 K (Hartree): -469.943704
Free energy at 298.15 K (Hartree): -469.985872
Heat capacity at 298.15 K (cal/mol K): 29.349
Atomization energy at 0 K (kcal/mol): -1370.197904459
Atomization energy at 298.15 K (kcal/mol): -1377.559212538
Atomization enthalpy at 298.15 K (kcal/mol): -1385.263140531
Atomization free energy at 298.15 K (kcal/mol): -1273.977556926