Molecule SMILES: CCC(O)C1OC1C#N
Rotational constants A, B, C (GHz): 2.30155, 1.20539, 0.89745
Dipole moment mu (Debye): 2.623
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.285
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1312.2262
Zero-point vibrational energy (Hartree): 0.145374
Internal energy at 0 K (Hartree): -439.06893
Internal energy at 298.15 K (Hartree): -439.059218
Enthalpy at 298.15 K (Hartree): -439.058274
Free energy at 298.15 K (Hartree): -439.10456
Heat capacity at 298.15 K (cal/mol K): 34.503
Atomization energy at 0 K (kcal/mol): -1739.9707603981
Atomization energy at 298.15 K (kcal/mol): -1749.874107436
Atomization enthalpy at 298.15 K (kcal/mol): -1759.950019449
Atomization free energy at 298.15 K (kcal/mol): -1619.195358186