Molecule SMILES: CN1CC1C1OCCO1
Rotational constants A, B, C (GHz): 3.6243, 1.12122, 0.99712
Dipole moment mu (Debye): 2.5385
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1257.9984
Zero-point vibrational energy (Hartree): 0.171295
Internal energy at 0 K (Hartree): -440.24391
Internal energy at 298.15 K (Hartree): -440.23508
Enthalpy at 298.15 K (Hartree): -440.234135
Free energy at 298.15 K (Hartree): -440.278664
Heat capacity at 298.15 K (cal/mol K): 31.986
Atomization energy at 0 K (kcal/mol): -1849.4296653041
Atomization energy at 298.15 K (kcal/mol): -1861.663580768
Atomization enthalpy at 298.15 K (kcal/mol): -1872.924857282
Atomization free energy at 298.15 K (kcal/mol): -1714.733603436