Molecule SMILES: O=C1OC(C#N)C2NC12
Rotational constants A, B, C (GHz): 3.3503, 1.39821, 1.12276
Dipole moment mu (Debye): 5.8699
Isotropic polarizability alpha (Bohr^3): 62.58
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1020.069
Zero-point vibrational energy (Hartree): 0.090512
Internal energy at 0 K (Hartree): -452.75544
Internal energy at 298.15 K (Hartree): -452.748398
Enthalpy at 298.15 K (Hartree): -452.747454
Free energy at 298.15 K (Hartree): -452.787343
Heat capacity at 298.15 K (cal/mol K): 25.996
Atomization energy at 0 K (kcal/mol): -1395.3340324721
Atomization energy at 298.15 K (kcal/mol): -1402.4694373111
Atomization enthalpy at 298.15 K (kcal/mol): -1409.580369299
Atomization free energy at 298.15 K (kcal/mol): -1305.3392017281