Molecule SMILES: CN=C1CC(C)C(C)O1
Rotational constants A, B, C (GHz): 3.23878, 1.08835, 0.89947
Dipole moment mu (Debye): 2.8756
Isotropic polarizability alpha (Bohr^3): 85.67
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1392.7425
Zero-point vibrational energy (Hartree): 0.193514
Internal energy at 0 K (Hartree): -404.382393
Internal energy at 298.15 K (Hartree): -404.372444
Enthalpy at 298.15 K (Hartree): -404.3715
Free energy at 298.15 K (Hartree): -404.418099
Heat capacity at 298.15 K (cal/mol K): 36.357
Atomization energy at 0 K (kcal/mol): -2072.662227
Atomization energy at 298.15 K (kcal/mol): -2085.97169289
Atomization enthalpy at 298.15 K (kcal/mol): -2098.419588923
Atomization free energy at 298.15 K (kcal/mol): -1925.4486156