Molecule SMILES: CC(=O)NC(=N)C1CN1
Rotational constants A, B, C (GHz): 3.73868, 0.90927, 0.76391
Dipole moment mu (Debye): 3.825
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1481.6397
Zero-point vibrational energy (Hartree): 0.147145
Internal energy at 0 K (Hartree): -435.266908
Internal energy at 298.15 K (Hartree): -435.25723
Enthalpy at 298.15 K (Hartree): -435.256286
Free energy at 298.15 K (Hartree): -435.30333
Heat capacity at 298.15 K (cal/mol K): 33.624
Atomization energy at 0 K (kcal/mol): -1703.328627361
Atomization energy at 298.15 K (kcal/mol): -1713.252682196
Atomization enthalpy at 298.15 K (kcal/mol): -1723.328594209
Atomization free energy at 298.15 K (kcal/mol): -1582.690022111