Molecule SMILES: N=C1CN=C(N1)C1CO1
Rotational constants A, B, C (GHz): 3.96567, 1.11612, 0.92909
Dipole moment mu (Debye): 3.0834
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1226.7136
Zero-point vibrational energy (Hartree): 0.125688
Internal energy at 0 K (Hartree): -434.067137
Internal energy at 298.15 K (Hartree): -434.059406
Enthalpy at 298.15 K (Hartree): -434.058461
Free energy at 298.15 K (Hartree): -434.099816
Heat capacity at 298.15 K (cal/mol K): 28.898
Atomization energy at 0 K (kcal/mol): -1578.313146836
Atomization energy at 298.15 K (kcal/mol): -1587.681856206
Atomization enthalpy at 298.15 K (kcal/mol): -1596.5711487
Atomization free energy at 298.15 K (kcal/mol): -1468.696737171