Molecule SMILES: CCOC(=O)C1(C)CN1
Rotational constants A, B, C (GHz): 3.34366, 1.02485, 0.89689
Dipole moment mu (Debye): 2.222
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1383.7747
Zero-point vibrational energy (Hartree): 0.169759
Internal energy at 0 K (Hartree): -440.30538
Internal energy at 298.15 K (Hartree): -440.295547
Enthalpy at 298.15 K (Hartree): -440.294603
Free energy at 298.15 K (Hartree): -440.340683
Heat capacity at 298.15 K (cal/mol K): 35.437
Atomization energy at 0 K (kcal/mol): -1888.0026435341
Atomization energy at 298.15 K (kcal/mol): -1899.607167471
Atomization enthalpy at 298.15 K (kcal/mol): -1910.869071494
Atomization free energy at 298.15 K (kcal/mol): -1753.6510841071