Molecule SMILES: CC1(CN1)C(N)=O
Rotational constants A, B, C (GHz): 3.87991, 2.6139, 1.85218
Dipole moment mu (Debye): 2.9512
Isotropic polarizability alpha (Bohr^3): 57.27
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 710.161
Zero-point vibrational energy (Hartree): 0.125383
Internal energy at 0 K (Hartree): -341.851447
Internal energy at 298.15 K (Hartree): -341.844091
Enthalpy at 298.15 K (Hartree): -341.843147
Free energy at 298.15 K (Hartree): -341.882603
Heat capacity at 298.15 K (cal/mol K): 27.263
Atomization energy at 0 K (kcal/mol): -1399.266003866
Atomization energy at 298.15 K (kcal/mol): -1407.980848858
Atomization enthalpy at 298.15 K (kcal/mol): -1416.279027874
Atomization free energy at 298.15 K (kcal/mol): -1300.570760837