Molecule SMILES: O=C1CCCC(C1)C#N
Rotational constants A, B, C (GHz): 2.21581, 1.49105, 1.18318
Dipole moment mu (Debye): 5.2827
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1111.1626
Zero-point vibrational energy (Hartree): 0.149308
Internal energy at 0 K (Hartree): -402.004369
Internal energy at 298.15 K (Hartree): -401.99622
Enthalpy at 298.15 K (Hartree): -401.995276
Free energy at 298.15 K (Hartree): -402.03745
Heat capacity at 298.15 K (cal/mol K): 30.718
Atomization energy at 0 K (kcal/mol): -1836.1340046121
Atomization energy at 298.15 K (kcal/mol): -1847.018775726
Atomization enthalpy at 298.15 K (kcal/mol): -1857.094687739
Atomization free energy at 298.15 K (kcal/mol): -1714.015105631