Molecule SMILES: CC(C)CNC(=N)C#N
Rotational constants A, B, C (GHz): 3.62202, 0.72924, 0.63036
Dipole moment mu (Debye): 3.5629
Isotropic polarizability alpha (Bohr^3): 84.34
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1771.2827
Zero-point vibrational energy (Hartree): 0.169644
Internal energy at 0 K (Hartree): -399.353395
Internal energy at 298.15 K (Hartree): -399.342702
Enthalpy at 298.15 K (Hartree): -399.341758
Free energy at 298.15 K (Hartree): -399.390577
Heat capacity at 298.15 K (cal/mol K): 37.528
Atomization energy at 0 K (kcal/mol): -1893.933231093
Atomization energy at 298.15 K (kcal/mol): -1904.99809729
Atomization enthalpy at 298.15 K (kcal/mol): -1916.260001313
Atomization free energy at 298.15 K (kcal/mol): -1760.6565945831