Molecule SMILES: CCC(C)OCC#N
Rotational constants A, B, C (GHz): 2.61529, 1.3915, 1.07475
Dipole moment mu (Debye): 3.2891
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2825
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1171.5494
Zero-point vibrational energy (Hartree): 0.163294
Internal energy at 0 K (Hartree): -365.074865
Internal energy at 298.15 K (Hartree): -365.06524
Enthalpy at 298.15 K (Hartree): -365.064296
Free energy at 298.15 K (Hartree): -365.110194
Heat capacity at 298.15 K (cal/mol K): 33.61
Atomization energy at 0 K (kcal/mol): -1783.87631011
Atomization energy at 298.15 K (kcal/mol): -1794.7228031751
Atomization enthalpy at 298.15 K (kcal/mol): -1805.392338702
Atomization free energy at 298.15 K (kcal/mol): -1658.924207994