Molecule SMILES: CC(=O)N(CC#N)C=N
Rotational constants A, B, C (GHz): 2.12926, 1.37997, 0.95142
Dipole moment mu (Debye): 5.7738
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1231.9364
Zero-point vibrational energy (Hartree): 0.123618
Internal energy at 0 K (Hartree): -434.110464
Internal energy at 298.15 K (Hartree): -434.101137
Enthalpy at 298.15 K (Hartree): -434.100193
Free energy at 298.15 K (Hartree): -434.145747
Heat capacity at 298.15 K (cal/mol K): 32.45
Atomization energy at 0 K (kcal/mol): -1605.501229279
Atomization energy at 298.15 K (kcal/mol): -1613.868434285
Atomization enthalpy at 298.15 K (kcal/mol): -1622.758354288
Atomization free energy at 298.15 K (kcal/mol): -1497.51885305