Molecule SMILES: CC1(O)CC1(C)C#N
Rotational constants A, B, C (GHz): 2.95116, 1.83588, 1.40859
Dipole moment mu (Debye): 5.424
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 936.8576
Zero-point vibrational energy (Hartree): 0.139679
Internal energy at 0 K (Hartree): -363.868539
Internal energy at 298.15 K (Hartree): -363.859596
Enthalpy at 298.15 K (Hartree): -363.858651
Free energy at 298.15 K (Hartree): -363.901298
Heat capacity at 298.15 K (cal/mol K): 32.925
Atomization energy at 0 K (kcal/mol): -1654.7475080901
Atomization energy at 298.15 K (kcal/mol): -1664.244856805
Atomization enthalpy at 298.15 K (kcal/mol): -1673.727772813
Atomization free energy at 298.15 K (kcal/mol): -1541.553669616