Molecule SMILES: COC(C)CCC#N
Rotational constants A, B, C (GHz): 4.3503, 0.92065, 0.79526
Dipole moment mu (Debye): 5.118
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1423.3077
Zero-point vibrational energy (Hartree): 0.163513
Internal energy at 0 K (Hartree): -365.078063
Internal energy at 298.15 K (Hartree): -365.068356
Enthalpy at 298.15 K (Hartree): -365.067412
Free energy at 298.15 K (Hartree): -365.113248
Heat capacity at 298.15 K (cal/mol K): 33.504
Atomization energy at 0 K (kcal/mol): -1785.883083892
Atomization energy at 298.15 K (kcal/mol): -1796.678121219
Atomization enthalpy at 298.15 K (kcal/mol): -1807.347656746
Atomization free energy at 298.15 K (kcal/mol): -1660.84062048