Molecule SMILES: CCOCCCCC#N
Rotational constants A, B, C (GHz): 10.6224, 0.40051, 0.39159
Dipole moment mu (Debye): 3.9539
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 2714.8762
Zero-point vibrational energy (Hartree): 0.192299
Internal energy at 0 K (Hartree): -404.36692
Internal energy at 298.15 K (Hartree): -404.355831
Enthalpy at 298.15 K (Hartree): -404.354887
Free energy at 298.15 K (Hartree): -404.404793
Heat capacity at 298.15 K (cal/mol K): 37.659
Atomization energy at 0 K (kcal/mol): -2062.9527802431
Atomization energy at 298.15 K (kcal/mol): -2075.5468858731
Atomization enthalpy at 298.15 K (kcal/mol): -2087.994781906
Atomization free energy at 298.15 K (kcal/mol): -1917.098980846