Molecule SMILES: CCCOC(=O)C1CN1
Rotational constants A, B, C (GHz): 5.94061, 0.64319, 0.6121
Dipole moment mu (Debye): 2.4111
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1875.7727
Zero-point vibrational energy (Hartree): 0.17028
Internal energy at 0 K (Hartree): -440.300113
Internal energy at 298.15 K (Hartree): -440.290213
Enthalpy at 298.15 K (Hartree): -440.289269
Free energy at 298.15 K (Hartree): -440.336362
Heat capacity at 298.15 K (cal/mol K): 34.472
Atomization energy at 0 K (kcal/mol): -1884.6975536311
Atomization energy at 298.15 K (kcal/mol): -1896.260034465
Atomization enthalpy at 298.15 K (kcal/mol): -1907.521938488
Atomization free energy at 298.15 K (kcal/mol): -1750.939617718