Molecule SMILES: OC1=C(NN=N1)C1CO1
Rotational constants A, B, C (GHz): 3.24171, 1.31491, 0.99451
Dipole moment mu (Debye): 2.8679
Isotropic polarizability alpha (Bohr^3): 65.16
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1119.2883
Zero-point vibrational energy (Hartree): 0.102123
Internal energy at 0 K (Hartree): -469.974044
Internal energy at 298.15 K (Hartree): -469.966559
Enthalpy at 298.15 K (Hartree): -469.965615
Free energy at 298.15 K (Hartree): -470.006641
Heat capacity at 298.15 K (cal/mol K): 27.39
Atomization energy at 0 K (kcal/mol): -1383.56321865
Atomization energy at 298.15 K (kcal/mol): -1391.308562237
Atomization enthalpy at 298.15 K (kcal/mol): -1399.01249023
Atomization free energy at 298.15 K (kcal/mol): -1287.010291347