Molecule SMILES: OC1CCC(O)C1C#N
Rotational constants A, B, C (GHz): 2.14819, 1.57335, 1.14332
Dipole moment mu (Debye): 2.6474
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1109.3487
Zero-point vibrational energy (Hartree): 0.148169
Internal energy at 0 K (Hartree): -439.10774
Internal energy at 298.15 K (Hartree): -439.098799
Enthalpy at 298.15 K (Hartree): -439.097855
Free energy at 298.15 K (Hartree): -439.141774
Heat capacity at 298.15 K (cal/mol K): 33.048
Atomization energy at 0 K (kcal/mol): -1764.3243846881
Atomization energy at 298.15 K (kcal/mol): -1774.711541165
Atomization enthalpy at 298.15 K (kcal/mol): -1784.787453178
Atomization free energy at 298.15 K (kcal/mol): -1642.547478112