Molecule SMILES: CCOC1CCC11CN1
Rotational constants A, B, C (GHz): 2.91691, 1.02247, 0.83819
Dipole moment mu (Debye): 2.1168
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1467.9594
Zero-point vibrational energy (Hartree): 0.193576
Internal energy at 0 K (Hartree): -404.306219
Internal energy at 298.15 K (Hartree): -404.296663
Enthalpy at 298.15 K (Hartree): -404.295719
Free energy at 298.15 K (Hartree): -404.341301
Heat capacity at 298.15 K (cal/mol K): 35.336
Atomization energy at 0 K (kcal/mol): -2024.8623564341
Atomization energy at 298.15 K (kcal/mol): -2038.4184333611
Atomization enthalpy at 298.15 K (kcal/mol): -2050.866329394
Atomization free energy at 298.15 K (kcal/mol): -1877.257179418