Molecule SMILES: CCCC(CC#N)OC
Rotational constants A, B, C (GHz): 3.19592, 0.77745, 0.6587
Dipole moment mu (Debye): 3.4796
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1745.3799
Zero-point vibrational energy (Hartree): 0.191627
Internal energy at 0 K (Hartree): -404.364217
Internal energy at 298.15 K (Hartree): -404.352985
Enthalpy at 298.15 K (Hartree): -404.35204
Free energy at 298.15 K (Hartree): -404.402064
Heat capacity at 298.15 K (cal/mol K): 38.573
Atomization energy at 0 K (kcal/mol): -2061.2566234161
Atomization energy at 298.15 K (kcal/mol): -2073.7609952591
Atomization enthalpy at 298.15 K (kcal/mol): -2086.208263783
Atomization free energy at 298.15 K (kcal/mol): -1915.3865087851