Molecule SMILES: CCC(C)CC#N
Rotational constants A, B, C (GHz): 6.47102, 1.26155, 1.14167
Dipole moment mu (Debye): 4.0941
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.3142
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.3493
Electronic spatial extent r2 (Bohr^2): 1053.8927
Zero-point vibrational energy (Hartree): 0.159135
Internal energy at 0 K (Hartree): -289.872246
Internal energy at 298.15 K (Hartree): -289.863729
Enthalpy at 298.15 K (Hartree): -289.862785
Free energy at 298.15 K (Hartree): -289.905125
Heat capacity at 298.15 K (cal/mol K): 30.173
Atomization energy at 0 K (kcal/mol): -1697.2549677501
Atomization energy at 298.15 K (kcal/mol): -1707.908188043
Atomization enthalpy at 298.15 K (kcal/mol): -1717.985355074
Atomization free energy at 298.15 K (kcal/mol): -1580.148610661