Molecule SMILES: CC(=N)N(C)C(=O)C#N
Rotational constants A, B, C (GHz): 3.10177, 1.2243, 0.88739
Dipole moment mu (Debye): 3.5933
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): -0.0722
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1243.2487
Zero-point vibrational energy (Hartree): 0.123371
Internal energy at 0 K (Hartree): -434.104022
Internal energy at 298.15 K (Hartree): -434.094643
Enthalpy at 298.15 K (Hartree): -434.093699
Free energy at 298.15 K (Hartree): -434.139058
Heat capacity at 298.15 K (cal/mol K): 32.92
Atomization energy at 0 K (kcal/mol): -1601.458816301
Atomization energy at 298.15 K (kcal/mol): -1609.7933908391
Atomization enthalpy at 298.15 K (kcal/mol): -1618.683310842
Atomization free energy at 298.15 K (kcal/mol): -1493.321445349