Molecule SMILES: CCCC(CCO)C#N
Rotational constants A, B, C (GHz): 2.80202, 0.71113, 0.59218
Dipole moment mu (Debye): 2.9681
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1915.5585
Zero-point vibrational energy (Hartree): 0.192484
Internal energy at 0 K (Hartree): -404.36989
Internal energy at 298.15 K (Hartree): -404.358721
Enthalpy at 298.15 K (Hartree): -404.357777
Free energy at 298.15 K (Hartree): -404.407182
Heat capacity at 298.15 K (cal/mol K): 38.752
Atomization energy at 0 K (kcal/mol): -2064.8164819731
Atomization energy at 298.15 K (kcal/mol): -2077.3603868831
Atomization enthalpy at 298.15 K (kcal/mol): -2089.808282916
Atomization free energy at 298.15 K (kcal/mol): -1918.598099847