Molecule SMILES: CC(C)C1OCC11CN1
Rotational constants A, B, C (GHz): 2.65455, 1.21595, 1.09142
Dipole moment mu (Debye): 1.9251
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1256.8533
Zero-point vibrational energy (Hartree): 0.193279
Internal energy at 0 K (Hartree): -404.305546
Internal energy at 298.15 K (Hartree): -404.295985
Enthalpy at 298.15 K (Hartree): -404.295041
Free energy at 298.15 K (Hartree): -404.339905
Heat capacity at 298.15 K (cal/mol K): 35.836
Atomization energy at 0 K (kcal/mol): -2024.4400428771
Atomization energy at 298.15 K (kcal/mol): -2037.992982259
Atomization enthalpy at 298.15 K (kcal/mol): -2050.440878292
Atomization free energy at 298.15 K (kcal/mol): -1876.381176854