Molecule SMILES: C1CC(C1)(C(=O)C#N)O
Rotational constants A, B, C (GHz): 2.9374, 1.30361, 1.11198
Dipole moment mu (Debye): 3.2162
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.0922
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1112.8132
Zero-point vibrational energy (Hartree): 0.122304
Internal energy at 0 K (Hartree): -437.889885
Internal energy at 298.15 K (Hartree): -437.880926
Enthalpy at 298.15 K (Hartree): -437.879982
Free energy at 298.15 K (Hartree): -437.924156
Heat capacity at 298.15 K (cal/mol K): 32.213
Atomization energy at 0 K (kcal/mol): -1627.9610314071
Atomization energy at 298.15 K (kcal/mol): -1636.5597872341
Atomization enthalpy at 298.15 K (kcal/mol): -1645.449707237
Atomization free energy at 298.15 K (kcal/mol): -1519.703806236