Molecule SMILES: OCC1=CC=NC(=N)O1
Rotational constants A, B, C (GHz): 3.74839, 1.16474, 0.89737
Dipole moment mu (Debye): 3.77
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0658
HOMO-LUMO gap (Hartree): 0.1661
Electronic spatial extent r2 (Bohr^2): 1220.0503
Zero-point vibrational energy (Hartree): 0.113374
Internal energy at 0 K (Hartree): -453.965797
Internal energy at 298.15 K (Hartree): -453.957852
Enthalpy at 298.15 K (Hartree): -453.956908
Free energy at 298.15 K (Hartree): -453.998967
Heat capacity at 298.15 K (cal/mol K): 29.002
Atomization energy at 0 K (kcal/mol): -1526.9923232711
Atomization energy at 298.15 K (kcal/mol): -1535.338192971
Atomization enthalpy at 298.15 K (kcal/mol): -1543.635116969
Atomization free energy at 298.15 K (kcal/mol): -1424.4215846581