Molecule SMILES: CCCCC(O)CC#N
Rotational constants A, B, C (GHz): 5.99291, 0.52888, 0.50643
Dipole moment mu (Debye): 5.0523
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2845
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 2186.0697
Zero-point vibrational energy (Hartree): 0.192081
Internal energy at 0 K (Hartree): -404.373708
Internal energy at 298.15 K (Hartree): -404.362649
Enthalpy at 298.15 K (Hartree): -404.361705
Free energy at 298.15 K (Hartree): -404.41096
Heat capacity at 298.15 K (cal/mol K): 38.805
Atomization energy at 0 K (kcal/mol): -2067.2123113351
Atomization energy at 298.15 K (kcal/mol): -2079.825242235
Atomization enthalpy at 298.15 K (kcal/mol): -2092.273138268
Atomization free energy at 298.15 K (kcal/mol): -1920.968828849