Molecule SMILES: O=C1CCC(CC#N)C1
Rotational constants A, B, C (GHz): 3.51375, 0.92378, 0.76252
Dipole moment mu (Debye): 4.5568
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1432.3827
Zero-point vibrational energy (Hartree): 0.147942
Internal energy at 0 K (Hartree): -402.004319
Internal energy at 298.15 K (Hartree): -401.995766
Enthalpy at 298.15 K (Hartree): -401.994822
Free energy at 298.15 K (Hartree): -402.038368
Heat capacity at 298.15 K (cal/mol K): 31.453
Atomization energy at 0 K (kcal/mol): -1836.1026291621
Atomization energy at 298.15 K (kcal/mol): -1846.73388664
Atomization enthalpy at 298.15 K (kcal/mol): -1856.809798653
Atomization free energy at 298.15 K (kcal/mol): -1714.5911588931