Molecule SMILES: CCC1OC1(CO)C#N
Rotational constants A, B, C (GHz): 2.56419, 1.06015, 0.85046
Dipole moment mu (Debye): 4.9987
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.288
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1397.6885
Zero-point vibrational energy (Hartree): 0.145331
Internal energy at 0 K (Hartree): -439.072662
Internal energy at 298.15 K (Hartree): -439.062757
Enthalpy at 298.15 K (Hartree): -439.061813
Free energy at 298.15 K (Hartree): -439.108206
Heat capacity at 298.15 K (cal/mol K): 34.856
Atomization energy at 0 K (kcal/mol): -1742.3126239861
Atomization energy at 298.15 K (kcal/mol): -1752.094861787
Atomization enthalpy at 298.15 K (kcal/mol): -1762.1707738
Atomization free energy at 298.15 K (kcal/mol): -1621.483256