Molecule SMILES: CC(=O)C(CO)CC#N
Rotational constants A, B, C (GHz): 2.66384, 1.05104, 0.8352
Dipole moment mu (Debye): 3.352
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1373.0563
Zero-point vibrational energy (Hartree): 0.144977
Internal energy at 0 K (Hartree): -439.117143
Internal energy at 298.15 K (Hartree): -439.106939
Enthalpy at 298.15 K (Hartree): -439.105994
Free energy at 298.15 K (Hartree): -439.15321
Heat capacity at 298.15 K (cal/mol K): 35.427
Atomization energy at 0 K (kcal/mol): -1770.2248518151
Atomization energy at 298.15 K (kcal/mol): -1779.819464425
Atomization enthalpy at 298.15 K (kcal/mol): -1789.894748929
Atomization free energy at 298.15 K (kcal/mol): -1649.723671036