Molecule SMILES: O=CC(C#N)C1CCC1
Rotational constants A, B, C (GHz): 2.07963, 1.33834, 0.85744
Dipole moment mu (Debye): 3.1159
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1318.6083
Zero-point vibrational energy (Hartree): 0.146633
Internal energy at 0 K (Hartree): -401.958622
Internal energy at 298.15 K (Hartree): -401.949476
Enthalpy at 298.15 K (Hartree): -401.948532
Free energy at 298.15 K (Hartree): -401.993761
Heat capacity at 298.15 K (cal/mol K): 32.199
Atomization energy at 0 K (kcal/mol): -1807.427350389
Atomization energy at 298.15 K (kcal/mol): -1817.68649503
Atomization enthalpy at 298.15 K (kcal/mol): -1827.762407043
Atomization free energy at 298.15 K (kcal/mol): -1686.59986493