Molecule SMILES: C(#N)C(=O)c1nnon1
Rotational constants A, B, C (GHz): 3.86333, 1.25687, 0.94834
Dipole moment mu (Debye): 1.347
Isotropic polarizability alpha (Bohr^3): 56.59
HOMO energy (Hartree): -0.337
LUMO energy (Hartree): -0.1438
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1068.8684
Zero-point vibrational energy (Hartree): 0.040937
Internal energy at 0 K (Hartree): -483.603998
Internal energy at 298.15 K (Hartree): -483.596882
Enthalpy at 298.15 K (Hartree): -483.595938
Free energy at 298.15 K (Hartree): -483.636599
Heat capacity at 298.15 K (cal/mol K): 23.844
Atomization energy at 0 K (kcal/mol): -1003.43709172
Atomization energy at 298.15 K (kcal/mol): -1006.970594899
Atomization enthalpy at 298.15 K (kcal/mol): -1011.709542867
Atomization free energy at 298.15 K (kcal/mol): -940.005971964