Molecule SMILES: OCC1=NC(=N)ON=N1
Rotational constants A, B, C (GHz): 3.0301, 1.37384, 0.95079
Dipole moment mu (Debye): 1.4205
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.2871
LUMO energy (Hartree): -0.1244
HOMO-LUMO gap (Hartree): 0.1627
Electronic spatial extent r2 (Bohr^2): 1130.4202
Zero-point vibrational energy (Hartree): 0.087241
Internal energy at 0 K (Hartree): -486.00389
Internal energy at 298.15 K (Hartree): -485.995851
Enthalpy at 298.15 K (Hartree): -485.994907
Free energy at 298.15 K (Hartree): -486.037785
Heat capacity at 298.15 K (cal/mol K): 28.356
Atomization energy at 0 K (kcal/mol): -1253.68768092
Atomization energy at 298.15 K (kcal/mol): -1260.196204268
Atomization enthalpy at 298.15 K (kcal/mol): -1267.307136256
Atomization free energy at 298.15 K (kcal/mol): -1164.326634266