Molecule SMILES: OCC1=CC(=O)NN=N1
Rotational constants A, B, C (GHz): 3.05534, 1.26719, 0.90426
Dipole moment mu (Debye): 1.7173
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0793
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 1188.6674
Zero-point vibrational energy (Hartree): 0.101801
Internal energy at 0 K (Hartree): -470.003802
Internal energy at 298.15 K (Hartree): -469.996115
Enthalpy at 298.15 K (Hartree): -469.99517
Free energy at 298.15 K (Hartree): -470.036435
Heat capacity at 298.15 K (cal/mol K): 28.134
Atomization energy at 0 K (kcal/mol): -1402.2366314721
Atomization energy at 298.15 K (kcal/mol): -1409.855218241
Atomization enthalpy at 298.15 K (kcal/mol): -1417.558518725
Atomization free energy at 298.15 K (kcal/mol): -1305.7062944931