Molecule SMILES: CC(CO)CC(=O)C#N
Rotational constants A, B, C (GHz): 3.97778, 0.71989, 0.66495
Dipole moment mu (Debye): 4.2594
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2804
LUMO energy (Hartree): -0.0859
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1654.4761
Zero-point vibrational energy (Hartree): 0.144376
Internal energy at 0 K (Hartree): -439.103322
Internal energy at 298.15 K (Hartree): -439.09292
Enthalpy at 298.15 K (Hartree): -439.091976
Free energy at 298.15 K (Hartree): -439.139784
Heat capacity at 298.15 K (cal/mol K): 35.786
Atomization energy at 0 K (kcal/mol): -1761.5520499261
Atomization energy at 298.15 K (kcal/mol): -1771.022415754
Atomization enthalpy at 298.15 K (kcal/mol): -1781.098327767
Atomization free energy at 298.15 K (kcal/mol): -1641.298735202