Molecule SMILES: CCC(CC)(C#N)OC
Rotational constants A, B, C (GHz): 1.70665, 1.37993, 1.18913
Dipole moment mu (Debye): 3.2375
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1279.3967
Zero-point vibrational energy (Hartree): 0.191043
Internal energy at 0 K (Hartree): -404.362439
Internal energy at 298.15 K (Hartree): -404.351211
Enthalpy at 298.15 K (Hartree): -404.350267
Free energy at 298.15 K (Hartree): -404.398626
Heat capacity at 298.15 K (cal/mol K): 39.79
Atomization energy at 0 K (kcal/mol): -2060.1409124141
Atomization energy at 298.15 K (kcal/mol): -2072.647794293
Atomization enthalpy at 298.15 K (kcal/mol): -2085.095690326
Atomization free energy at 298.15 K (kcal/mol): -1913.229132843