Molecule SMILES: OC1C(CC=O)C1C#N
Rotational constants A, B, C (GHz): 2.36429, 1.14486, 0.91457
Dipole moment mu (Debye): 4.7785
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1272.0022
Zero-point vibrational energy (Hartree): 0.122024
Internal energy at 0 K (Hartree): -437.886028
Internal energy at 298.15 K (Hartree): -437.876722
Enthalpy at 298.15 K (Hartree): -437.875778
Free energy at 298.15 K (Hartree): -437.921315
Heat capacity at 298.15 K (cal/mol K): 32.297
Atomization energy at 0 K (kcal/mol): -1625.5407291941
Atomization energy at 298.15 K (kcal/mol): -1633.921739398
Atomization enthalpy at 298.15 K (kcal/mol): -1642.8116594011
Atomization free energy at 298.15 K (kcal/mol): -1517.921053167