Molecule SMILES: CCC(=O)C1OC1C#N
Rotational constants A, B, C (GHz): 2.90256, 1.07181, 0.90305
Dipole moment mu (Debye): 5.6361
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1315.9647
Zero-point vibrational energy (Hartree): 0.121385
Internal energy at 0 K (Hartree): -437.885319
Internal energy at 298.15 K (Hartree): -437.87599
Enthalpy at 298.15 K (Hartree): -437.875046
Free energy at 298.15 K (Hartree): -437.920744
Heat capacity at 298.15 K (cal/mol K): 32.127
Atomization energy at 0 K (kcal/mol): -1625.0958253131
Atomization energy at 298.15 K (kcal/mol): -1633.46240281
Atomization enthalpy at 298.15 K (kcal/mol): -1642.352322813
Atomization free energy at 298.15 K (kcal/mol): -1517.562745528