Molecule SMILES: OC1=C(NN=C1)C1CO1
Rotational constants A, B, C (GHz): 3.06248, 1.33199, 0.98676
Dipole moment mu (Debye): 3.4865
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1140.7786
Zero-point vibrational energy (Hartree): 0.113499
Internal energy at 0 K (Hartree): -453.927208
Internal energy at 298.15 K (Hartree): -453.919196
Enthalpy at 298.15 K (Hartree): -453.918252
Free energy at 298.15 K (Hartree): -453.960439
Heat capacity at 298.15 K (cal/mol K): 28.973
Atomization energy at 0 K (kcal/mol): -1502.77737847
Atomization energy at 298.15 K (kcal/mol): -1511.081205067
Atomization enthalpy at 298.15 K (kcal/mol): -1519.378129065
Atomization free energy at 298.15 K (kcal/mol): -1400.244917906