Molecule SMILES: CC(C)N(C)CC#N
Rotational constants A, B, C (GHz): 3.89915, 1.18791, 0.97987
Dipole moment mu (Debye): 4.2975
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1222.1034
Zero-point vibrational energy (Hartree): 0.175509
Internal energy at 0 K (Hartree): -345.18474
Internal energy at 298.15 K (Hartree): -345.175102
Enthalpy at 298.15 K (Hartree): -345.174158
Free energy at 298.15 K (Hartree): -345.219444
Heat capacity at 298.15 K (cal/mol K): 34.561
Atomization energy at 0 K (kcal/mol): -1840.55292299
Atomization energy at 298.15 K (kcal/mol): -1852.279811182
Atomization enthalpy at 298.15 K (kcal/mol): -1863.542342714
Atomization free energy at 298.15 K (kcal/mol): -1708.471063616