Molecule SMILES: CC(O)C(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.19551, 1.38591, 0.93985
Dipole moment mu (Debye): 4.0764
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1253.0986
Zero-point vibrational energy (Hartree): 0.145449
Internal energy at 0 K (Hartree): -439.071686
Internal energy at 298.15 K (Hartree): -439.062025
Enthalpy at 298.15 K (Hartree): -439.061081
Free energy at 298.15 K (Hartree): -439.10663
Heat capacity at 298.15 K (cal/mol K): 34.536
Atomization energy at 0 K (kcal/mol): -1741.700175202
Atomization energy at 298.15 K (kcal/mol): -1751.6355251991
Atomization enthalpy at 298.15 K (kcal/mol): -1761.711437212
Atomization free energy at 298.15 K (kcal/mol): -1620.4943018161