Molecule SMILES: CCCOC(C)(C)C#N
Rotational constants A, B, C (GHz): 3.10739, 0.77726, 0.72914
Dipole moment mu (Debye): 4.702
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1693.3549
Zero-point vibrational energy (Hartree): 0.190562
Internal energy at 0 K (Hartree): -404.36376
Internal energy at 298.15 K (Hartree): -404.352478
Enthalpy at 298.15 K (Hartree): -404.351534
Free energy at 298.15 K (Hartree): -404.401544
Heat capacity at 298.15 K (cal/mol K): 39.813
Atomization energy at 0 K (kcal/mol): -2060.9698518031
Atomization energy at 298.15 K (kcal/mol): -2073.4428481961
Atomization enthalpy at 298.15 K (kcal/mol): -2085.890744229
Atomization free energy at 298.15 K (kcal/mol): -1915.060204105