Molecule SMILES: CCOC(=O)N1CCC1
Rotational constants A, B, C (GHz): 3.76278, 0.90868, 0.75212
Dipole moment mu (Debye): 2.6456
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1549.7084
Zero-point vibrational energy (Hartree): 0.170533
Internal energy at 0 K (Hartree): -440.316596
Internal energy at 298.15 K (Hartree): -440.306767
Enthalpy at 298.15 K (Hartree): -440.305823
Free energy at 298.15 K (Hartree): -440.353018
Heat capacity at 298.15 K (cal/mol K): 33.747
Atomization energy at 0 K (kcal/mol): -1895.0407844781
Atomization energy at 298.15 K (kcal/mol): -1906.647818451
Atomization enthalpy at 298.15 K (kcal/mol): -1917.909722474
Atomization free energy at 298.15 K (kcal/mol): -1761.3914076221