Molecule SMILES: CN=C1OC(CO)C1N
Rotational constants A, B, C (GHz): 2.32555, 1.18804, 0.8792
Dipole moment mu (Debye): 1.1267
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1357.569
Zero-point vibrational energy (Hartree): 0.158612
Internal energy at 0 K (Hartree): -456.324083
Internal energy at 298.15 K (Hartree): -456.314045
Enthalpy at 298.15 K (Hartree): -456.313101
Free energy at 298.15 K (Hartree): -456.359736
Heat capacity at 298.15 K (cal/mol K): 35.257
Atomization energy at 0 K (kcal/mol): -1751.134773017
Atomization energy at 298.15 K (kcal/mol): -1761.721477356
Atomization enthalpy at 298.15 K (kcal/mol): -1772.390385374
Atomization free energy at 298.15 K (kcal/mol): -1623.380215707