Molecule SMILES: CC(CCCCO)C#N
Rotational constants A, B, C (GHz): 4.62002, 0.50515, 0.46911
Dipole moment mu (Debye): 5.1422
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 2280.5051
Zero-point vibrational energy (Hartree): 0.192591
Internal energy at 0 K (Hartree): -404.368329
Internal energy at 298.15 K (Hartree): -404.357195
Enthalpy at 298.15 K (Hartree): -404.356251
Free energy at 298.15 K (Hartree): -404.405851
Heat capacity at 298.15 K (cal/mol K): 38.674
Atomization energy at 0 K (kcal/mol): -2063.8369404241
Atomization energy at 298.15 K (kcal/mol): -2076.4028081491
Atomization enthalpy at 298.15 K (kcal/mol): -2088.850704182
Atomization free energy at 298.15 K (kcal/mol): -1917.7628853681