Molecule SMILES: CCC(C)OCCC#N
Rotational constants A, B, C (GHz): 3.27791, 0.65979, 0.57634
Dipole moment mu (Debye): 4.0005
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1940.0928
Zero-point vibrational energy (Hartree): 0.191716
Internal energy at 0 K (Hartree): -404.370068
Internal energy at 298.15 K (Hartree): -404.359003
Enthalpy at 298.15 K (Hartree): -404.358059
Free energy at 298.15 K (Hartree): -404.407669
Heat capacity at 298.15 K (cal/mol K): 38.482
Atomization energy at 0 K (kcal/mol): -2064.9281785751
Atomization energy at 298.15 K (kcal/mol): -2077.537344421
Atomization enthalpy at 298.15 K (kcal/mol): -2089.985240454
Atomization free energy at 298.15 K (kcal/mol): -1918.90369673