Molecule SMILES: OCC(O)CCN1CC1
Rotational constants A, B, C (GHz): 5.12202, 0.59439, 0.55583
Dipole moment mu (Debye): 1.9821
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1991.0274
Zero-point vibrational energy (Hartree): 0.193
Internal energy at 0 K (Hartree): -441.443356
Internal energy at 298.15 K (Hartree): -441.433149
Enthalpy at 298.15 K (Hartree): -441.432204
Free energy at 298.15 K (Hartree): -441.47957
Heat capacity at 298.15 K (cal/mol K): 37.178
Atomization energy at 0 K (kcal/mol): -1974.2412054041
Atomization energy at 298.15 K (kcal/mol): -1987.3881464631
Atomization enthalpy at 298.15 K (kcal/mol): -1999.835414987
Atomization free energy at 298.15 K (kcal/mol): -1827.090344904