Molecule SMILES: CC(CC#N)C#CCO
Rotational constants A, B, C (GHz): 4.37079, 0.57493, 0.52712
Dipole moment mu (Debye): 3.1831
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 2018.2015
Zero-point vibrational energy (Hartree): 0.145508
Internal energy at 0 K (Hartree): -401.932956
Internal energy at 298.15 K (Hartree): -401.922386
Enthalpy at 298.15 K (Hartree): -401.921442
Free energy at 298.15 K (Hartree): -401.97093
Heat capacity at 298.15 K (cal/mol K): 35.985
Atomization energy at 0 K (kcal/mol): -1791.321704395
Atomization energy at 298.15 K (kcal/mol): -1800.6872762201
Atomization enthalpy at 298.15 K (kcal/mol): -1810.763188233
Atomization free energy at 298.15 K (kcal/mol): -1672.273206951