Molecule SMILES: O=CC1CCCC1C#N
Rotational constants A, B, C (GHz): 2.13765, 1.4385, 1.04579
Dipole moment mu (Debye): 4.1426
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1182.0942
Zero-point vibrational energy (Hartree): 0.148369
Internal energy at 0 K (Hartree): -401.98805
Internal energy at 298.15 K (Hartree): -401.979289
Enthalpy at 298.15 K (Hartree): -401.978345
Free energy at 298.15 K (Hartree): -402.022833
Heat capacity at 298.15 K (cal/mol K): 31.127
Atomization energy at 0 K (kcal/mol): -1825.8936852411
Atomization energy at 298.15 K (kcal/mol): -1836.394420847
Atomization enthalpy at 298.15 K (kcal/mol): -1846.47033286
Atomization free energy at 298.15 K (kcal/mol): -1704.8428065781