Molecule SMILES: CC(O)C1(CC#N)CC1
Rotational constants A, B, C (GHz): 2.16808, 1.28758, 1.0338
Dipole moment mu (Debye): 3.3914
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1249.7913
Zero-point vibrational energy (Hartree): 0.16936
Internal energy at 0 K (Hartree): -403.153027
Internal energy at 298.15 K (Hartree): -403.143174
Enthalpy at 298.15 K (Hartree): -403.14223
Free energy at 298.15 K (Hartree): -403.187957
Heat capacity at 298.15 K (cal/mol K): 36.473
Atomization energy at 0 K (kcal/mol): -1929.0756176201
Atomization energy at 298.15 K (kcal/mol): -1940.668218886
Atomization enthalpy at 298.15 K (kcal/mol): -1951.930122909
Atomization free energy at 298.15 K (kcal/mol): -1794.746021008