Molecule SMILES: CC(CO)C(O)CC#N
Rotational constants A, B, C (GHz): 3.90968, 0.72707, 0.70158
Dipole moment mu (Debye): 4.4981
Isotropic polarizability alpha (Bohr^3): 76.0
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1635.0109
Zero-point vibrational energy (Hartree): 0.168384
Internal energy at 0 K (Hartree): -440.293439
Internal energy at 298.15 K (Hartree): -440.282591
Enthalpy at 298.15 K (Hartree): -440.281647
Free energy at 298.15 K (Hartree): -440.329865
Heat capacity at 298.15 K (cal/mol K): 38.198
Atomization energy at 0 K (kcal/mol): -1880.5095585651
Atomization energy at 298.15 K (kcal/mol): -1891.477160867
Atomization enthalpy at 298.15 K (kcal/mol): -1902.73906489
Atomization free energy at 298.15 K (kcal/mol): -1746.862691745