Molecule SMILES: OCCN1CC1C1CO1
Rotational constants A, B, C (GHz): 4.21624, 0.84861, 0.79161
Dipole moment mu (Debye): 3.5183
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1481.6378
Zero-point vibrational energy (Hartree): 0.17037
Internal energy at 0 K (Hartree): -440.217911
Internal energy at 298.15 K (Hartree): -440.208771
Enthalpy at 298.15 K (Hartree): -440.207827
Free energy at 298.15 K (Hartree): -440.252617
Heat capacity at 298.15 K (cal/mol K): 33.518
Atomization energy at 0 K (kcal/mol): -1833.1150588131
Atomization energy at 298.15 K (kcal/mol): -1845.1544464871
Atomization enthalpy at 298.15 K (kcal/mol): -1856.41635051
Atomization free energy at 298.15 K (kcal/mol): -1698.388876513