Molecule SMILES: CC(C=O)(C#N)C1CO1
Rotational constants A, B, C (GHz): 1.89603, 1.57154, 1.24231
Dipole moment mu (Debye): 2.1837
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1090.2877
Zero-point vibrational energy (Hartree): 0.121182
Internal energy at 0 K (Hartree): -437.876879
Internal energy at 298.15 K (Hartree): -437.867488
Enthalpy at 298.15 K (Hartree): -437.866544
Free energy at 298.15 K (Hartree): -437.911803
Heat capacity at 298.15 K (cal/mol K): 32.557
Atomization energy at 0 K (kcal/mol): -1619.799649353
Atomization energy at 298.15 K (kcal/mol): -1628.127321292
Atomization enthalpy at 298.15 K (kcal/mol): -1637.017241295
Atomization free energy at 298.15 K (kcal/mol): -1511.952187559