Molecule SMILES: OCC1CC1CN1CC1
Rotational constants A, B, C (GHz): 4.11353, 0.71075, 0.68313
Dipole moment mu (Debye): 1.605
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1719.5313
Zero-point vibrational energy (Hartree): 0.193788
Internal energy at 0 K (Hartree): -404.290513
Internal energy at 298.15 K (Hartree): -404.280808
Enthalpy at 298.15 K (Hartree): -404.279864
Free energy at 298.15 K (Hartree): -404.326004
Heat capacity at 298.15 K (cal/mol K): 35.763
Atomization energy at 0 K (kcal/mol): -2015.00670008
Atomization energy at 298.15 K (kcal/mol): -2028.469278166
Atomization enthalpy at 298.15 K (kcal/mol): -2040.917174199
Atomization free energy at 298.15 K (kcal/mol): -1867.6581742451