Molecule SMILES: CC(C)NC(=N)C#N
Rotational constants A, B, C (GHz): 4.07044, 1.12877, 1.0005
Dipole moment mu (Debye): 3.2412
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1200.0363
Zero-point vibrational energy (Hartree): 0.141284
Internal energy at 0 K (Hartree): -360.067912
Internal energy at 298.15 K (Hartree): -360.058662
Enthalpy at 298.15 K (Hartree): -360.057718
Free energy at 298.15 K (Hartree): -360.102112
Heat capacity at 298.15 K (cal/mol K): 32.677
Atomization energy at 0 K (kcal/mol): -1618.980750108
Atomization energy at 298.15 K (kcal/mol): -1628.2848260511
Atomization enthalpy at 298.15 K (kcal/mol): -1637.768369568
Atomization free energy at 298.15 K (kcal/mol): -1506.330961937