Molecule SMILES: CCCCCOCC#N
Rotational constants A, B, C (GHz): 9.73568, 0.40704, 0.39647
Dipole moment mu (Debye): 4.6914
Isotropic polarizability alpha (Bohr^3): 85.65
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 2705.0136
Zero-point vibrational energy (Hartree): 0.191998
Internal energy at 0 K (Hartree): -404.357535
Internal energy at 298.15 K (Hartree): -404.346421
Enthalpy at 298.15 K (Hartree): -404.345476
Free energy at 298.15 K (Hartree): -404.395536
Heat capacity at 298.15 K (cal/mol K): 37.703
Atomization energy at 0 K (kcal/mol): -2057.0636082781
Atomization energy at 298.15 K (kcal/mol): -2069.6420261831
Atomization enthalpy at 298.15 K (kcal/mol): -2082.089294707
Atomization free energy at 298.15 K (kcal/mol): -1911.2901300331