Molecule SMILES: CCCOCCCC#N
Rotational constants A, B, C (GHz): 9.97199, 0.40921, 0.39892
Dipole moment mu (Debye): 4.751
Isotropic polarizability alpha (Bohr^3): 85.46
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 2687.7826
Zero-point vibrational energy (Hartree): 0.192252
Internal energy at 0 K (Hartree): -404.36596
Internal energy at 298.15 K (Hartree): -404.354844
Enthalpy at 298.15 K (Hartree): -404.3539
Free energy at 298.15 K (Hartree): -404.403995
Heat capacity at 298.15 K (cal/mol K): 37.673
Atomization energy at 0 K (kcal/mol): -2062.350371603
Atomization energy at 298.15 K (kcal/mol): -2074.9275344901
Atomization enthalpy at 298.15 K (kcal/mol): -2087.375430523
Atomization free energy at 298.15 K (kcal/mol): -1916.598228664