Molecule SMILES: CC(O)(C#N)C1(C)CO1
Rotational constants A, B, C (GHz): 2.15123, 1.62269, 1.23794
Dipole moment mu (Debye): 3.7607
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1084.1296
Zero-point vibrational energy (Hartree): 0.144152
Internal energy at 0 K (Hartree): -439.076272
Internal energy at 298.15 K (Hartree): -439.06645
Enthalpy at 298.15 K (Hartree): -439.065506
Free energy at 298.15 K (Hartree): -439.110606
Heat capacity at 298.15 K (cal/mol K): 36.139
Atomization energy at 0 K (kcal/mol): -1744.5779314761
Atomization energy at 298.15 K (kcal/mol): -1754.412252524
Atomization enthalpy at 298.15 K (kcal/mol): -1764.488164537
Atomization free energy at 298.15 K (kcal/mol): -1622.9892776