Molecule SMILES: OC(CCC1CO1)C#N
Rotational constants A, B, C (GHz): 4.26054, 0.66915, 0.6314
Dipole moment mu (Debye): 4.0393
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1735.5833
Zero-point vibrational energy (Hartree): 0.146028
Internal energy at 0 K (Hartree): -439.067804
Internal energy at 298.15 K (Hartree): -439.058208
Enthalpy at 298.15 K (Hartree): -439.057264
Free energy at 298.15 K (Hartree): -439.103504
Heat capacity at 298.15 K (cal/mol K): 33.73
Atomization energy at 0 K (kcal/mol): -1739.2641852641
Atomization energy at 298.15 K (kcal/mol): -1749.2403233461
Atomization enthalpy at 298.15 K (kcal/mol): -1759.316235359
Atomization free energy at 298.15 K (kcal/mol): -1618.532708682