Molecule SMILES: CCC(C)C(O)CC#N
Rotational constants A, B, C (GHz): 3.70599, 0.76582, 0.66699
Dipole moment mu (Debye): 5.0534
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2837
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1708.3232
Zero-point vibrational energy (Hartree): 0.191709
Internal energy at 0 K (Hartree): -404.371492
Internal energy at 298.15 K (Hartree): -404.360435
Enthalpy at 298.15 K (Hartree): -404.359491
Free energy at 298.15 K (Hartree): -404.408214
Heat capacity at 298.15 K (cal/mol K): 39.497
Atomization energy at 0 K (kcal/mol): -2065.8217513911
Atomization energy at 298.15 K (kcal/mol): -2078.4359373091
Atomization enthalpy at 298.15 K (kcal/mol): -2090.883833342
Atomization free energy at 298.15 K (kcal/mol): -1919.245689135