Molecule SMILES: CC1(CCO1)C(O)C#N
Rotational constants A, B, C (GHz): 2.14321, 1.67016, 1.15795
Dipole moment mu (Debye): 3.7371
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1098.7457
Zero-point vibrational energy (Hartree): 0.145832
Internal energy at 0 K (Hartree): -439.076417
Internal energy at 298.15 K (Hartree): -439.067021
Enthalpy at 298.15 K (Hartree): -439.066077
Free energy at 298.15 K (Hartree): -439.110671
Heat capacity at 298.15 K (cal/mol K): 34.109
Atomization energy at 0 K (kcal/mol): -1744.6689202811
Atomization energy at 298.15 K (kcal/mol): -1754.770560163
Atomization enthalpy at 298.15 K (kcal/mol): -1764.8464721761
Atomization free energy at 298.15 K (kcal/mol): -1623.0300656851