Molecule SMILES: CC1(O)CC(O)C11CN1
Rotational constants A, B, C (GHz): 1.98419, 1.74821, 1.30706
Dipole moment mu (Debye): 2.7449
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1080.7782
Zero-point vibrational energy (Hartree): 0.169084
Internal energy at 0 K (Hartree): -440.242538
Internal energy at 298.15 K (Hartree): -440.233067
Enthalpy at 298.15 K (Hartree): -440.232122
Free energy at 298.15 K (Hartree): -440.276153
Heat capacity at 298.15 K (cal/mol K): 36.356
Atomization energy at 0 K (kcal/mol): -1848.5687229561
Atomization energy at 298.15 K (kcal/mol): -1860.400405151
Atomization enthalpy at 298.15 K (kcal/mol): -1871.661681665
Atomization free energy at 298.15 K (kcal/mol): -1713.1579283371