Molecule SMILES: CCC1OCC1N1CC1
Rotational constants A, B, C (GHz): 2.79834, 1.1224, 0.87215
Dipole moment mu (Debye): 2.5029
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1403.5731
Zero-point vibrational energy (Hartree): 0.193582
Internal energy at 0 K (Hartree): -404.298187
Internal energy at 298.15 K (Hartree): -404.288676
Enthalpy at 298.15 K (Hartree): -404.287732
Free energy at 298.15 K (Hartree): -404.333727
Heat capacity at 298.15 K (cal/mol K): 34.61
Atomization energy at 0 K (kcal/mol): -2019.8222041461
Atomization energy at 298.15 K (kcal/mol): -2033.406518978
Atomization enthalpy at 298.15 K (kcal/mol): -2045.854415011
Atomization free energy at 298.15 K (kcal/mol): -1872.504426252