Molecule SMILES: CC(C)NC(=NC)C#N
Rotational constants A, B, C (GHz): 2.55827, 0.97673, 0.79403
Dipole moment mu (Debye): 3.0479
Isotropic polarizability alpha (Bohr^3): 86.2
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1522.9624
Zero-point vibrational energy (Hartree): 0.168676
Internal energy at 0 K (Hartree): -399.351453
Internal energy at 298.15 K (Hartree): -399.340576
Enthalpy at 298.15 K (Hartree): -399.339632
Free energy at 298.15 K (Hartree): -399.387697
Heat capacity at 298.15 K (cal/mol K): 38.225
Atomization energy at 0 K (kcal/mol): -1892.714608615
Atomization energy at 298.15 K (kcal/mol): -1903.664013156
Atomization enthalpy at 298.15 K (kcal/mol): -1914.925917179
Atomization free energy at 298.15 K (kcal/mol): -1758.849368663