Molecule SMILES: CC(C)(C)CC(O)C#N
Rotational constants A, B, C (GHz): 2.79511, 0.91556, 0.83142
Dipole moment mu (Debye): 3.5937
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2953
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1495.2968
Zero-point vibrational energy (Hartree): 0.191213
Internal energy at 0 K (Hartree): -404.36838
Internal energy at 298.15 K (Hartree): -404.357498
Enthalpy at 298.15 K (Hartree): -404.356554
Free energy at 298.15 K (Hartree): -404.404308
Heat capacity at 298.15 K (cal/mol K): 40.245
Atomization energy at 0 K (kcal/mol): -2063.8689433831
Atomization energy at 298.15 K (kcal/mol): -2076.5929433761
Atomization enthalpy at 298.15 K (kcal/mol): -2089.040839409
Atomization free energy at 298.15 K (kcal/mol): -1916.7946389811