Molecule SMILES: CCC(CCOC)C#N
Rotational constants A, B, C (GHz): 3.22294, 0.69325, 0.59594
Dipole moment mu (Debye): 3.2243
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1923.4025
Zero-point vibrational energy (Hartree): 0.192099
Internal energy at 0 K (Hartree): -404.362533
Internal energy at 298.15 K (Hartree): -404.351393
Enthalpy at 298.15 K (Hartree): -404.350449
Free energy at 298.15 K (Hartree): -404.399923
Heat capacity at 298.15 K (cal/mol K): 38.246
Atomization energy at 0 K (kcal/mol): -2060.1998982601
Atomization energy at 298.15 K (kcal/mol): -2072.762000931
Atomization enthalpy at 298.15 K (kcal/mol): -2085.209896964
Atomization free energy at 298.15 K (kcal/mol): -1914.0430120161