Molecule SMILES: CN1CC11COC1CO
Rotational constants A, B, C (GHz): 2.9088, 1.11, 0.99657
Dipole moment mu (Debye): 3.2261
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1284.9757
Zero-point vibrational energy (Hartree): 0.169876
Internal energy at 0 K (Hartree): -440.222774
Internal energy at 298.15 K (Hartree): -440.21354
Enthalpy at 298.15 K (Hartree): -440.212596
Free energy at 298.15 K (Hartree): -440.257044
Heat capacity at 298.15 K (cal/mol K): 34.096
Atomization energy at 0 K (kcal/mol): -1836.1666350801
Atomization energy at 298.15 K (kcal/mol): -1848.1470369081
Atomization enthalpy at 298.15 K (kcal/mol): -1859.408940931
Atomization free energy at 298.15 K (kcal/mol): -1701.166858856