Molecule SMILES: OCC1(CN1)C1CCO1
Rotational constants A, B, C (GHz): 2.86391, 1.16049, 1.0183
Dipole moment mu (Debye): 0.933
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1251.4047
Zero-point vibrational energy (Hartree): 0.17116
Internal energy at 0 K (Hartree): -440.227465
Internal energy at 298.15 K (Hartree): -440.21829
Enthalpy at 298.15 K (Hartree): -440.217346
Free energy at 298.15 K (Hartree): -440.262339
Heat capacity at 298.15 K (cal/mol K): 33.527
Atomization energy at 0 K (kcal/mol): -1839.110279799
Atomization energy at 298.15 K (kcal/mol): -1851.127704658
Atomization enthalpy at 298.15 K (kcal/mol): -1862.389608681
Atomization free energy at 298.15 K (kcal/mol): -1704.489519011