Molecule SMILES: CC(=O)N(C)C(=N)C#N
Rotational constants A, B, C (GHz): 2.4479, 1.50195, 0.94173
Dipole moment mu (Debye): 5.4767
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): -0.0626
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1195.3668
Zero-point vibrational energy (Hartree): 0.123046
Internal energy at 0 K (Hartree): -434.105417
Internal energy at 298.15 K (Hartree): -434.09585
Enthalpy at 298.15 K (Hartree): -434.094906
Free energy at 298.15 K (Hartree): -434.141434
Heat capacity at 298.15 K (cal/mol K): 33.078
Atomization energy at 0 K (kcal/mol): -1602.334191356
Atomization energy at 298.15 K (kcal/mol): -1610.550794202
Atomization enthalpy at 298.15 K (kcal/mol): -1619.440714205
Atomization free energy at 298.15 K (kcal/mol): -1494.812406733