Molecule SMILES: NC1C(CO)OC1=N
Rotational constants A, B, C (GHz): 3.26316, 1.59114, 1.20579
Dipole moment mu (Debye): 0.8096
Isotropic polarizability alpha (Bohr^3): 62.1
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 992.5193
Zero-point vibrational energy (Hartree): 0.13103
Internal energy at 0 K (Hartree): -417.040832
Internal energy at 298.15 K (Hartree): -417.032587
Enthalpy at 298.15 K (Hartree): -417.031643
Free energy at 298.15 K (Hartree): -417.073828
Heat capacity at 298.15 K (cal/mol K): 29.712
Atomization energy at 0 K (kcal/mol): -1477.5828921201
Atomization energy at 298.15 K (kcal/mol): -1486.628434355
Atomization enthalpy at 298.15 K (kcal/mol): -1495.518981867
Atomization free energy at 298.15 K (kcal/mol): -1370.659123574