Molecule SMILES: CC(C)(C)NC(=N)C#N
Rotational constants A, B, C (GHz): 2.97214, 0.98276, 0.88373
Dipole moment mu (Debye): 3.2396
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1400.7935
Zero-point vibrational energy (Hartree): 0.168871
Internal energy at 0 K (Hartree): -399.356118
Internal energy at 298.15 K (Hartree): -399.34556
Enthalpy at 298.15 K (Hartree): -399.344616
Free energy at 298.15 K (Hartree): -399.391417
Heat capacity at 298.15 K (cal/mol K): 38.668
Atomization energy at 0 K (kcal/mol): -1895.6419381
Atomization energy at 298.15 K (kcal/mol): -1906.791518012
Atomization enthalpy at 298.15 K (kcal/mol): -1918.053422035
Atomization free energy at 298.15 K (kcal/mol): -1761.183702143