Molecule SMILES: CCOC(=O)C1CCN1
Rotational constants A, B, C (GHz): 4.1253, 0.85956, 0.77878
Dipole moment mu (Debye): 2.3002
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1537.7663
Zero-point vibrational energy (Hartree): 0.170723
Internal energy at 0 K (Hartree): -440.299162
Internal energy at 298.15 K (Hartree): -440.289531
Enthalpy at 298.15 K (Hartree): -440.288587
Free energy at 298.15 K (Hartree): -440.335247
Heat capacity at 298.15 K (cal/mol K): 33.738
Atomization energy at 0 K (kcal/mol): -1884.1007925721
Atomization energy at 298.15 K (kcal/mol): -1895.832073327
Atomization enthalpy at 298.15 K (kcal/mol): -1907.09397735
Atomization free energy at 298.15 K (kcal/mol): -1750.239945183