Molecule SMILES: OC1CCC(O)C11CN1
Rotational constants A, B, C (GHz): 2.25234, 1.70394, 1.11292
Dipole moment mu (Debye): 1.325
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1116.3853
Zero-point vibrational energy (Hartree): 0.172117
Internal energy at 0 K (Hartree): -440.263829
Internal energy at 298.15 K (Hartree): -440.255039
Enthalpy at 298.15 K (Hartree): -440.254095
Free energy at 298.15 K (Hartree): -440.297455
Heat capacity at 298.15 K (cal/mol K): 33.866
Atomization energy at 0 K (kcal/mol): -1861.9290170751
Atomization energy at 298.15 K (kcal/mol): -1874.188032899
Atomization enthalpy at 298.15 K (kcal/mol): -1885.449936922
Atomization free energy at 298.15 K (kcal/mol): -1726.5251250551