Molecule SMILES: COCC(O)C1CN1
Rotational constants A, B, C (GHz): 5.59899, 1.00601, 0.94921
Dipole moment mu (Debye): 2.6125
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1273.2084
Zero-point vibrational energy (Hartree): 0.165045
Internal energy at 0 K (Hartree): -402.15469
Internal energy at 298.15 K (Hartree): -402.145734
Enthalpy at 298.15 K (Hartree): -402.14479
Free energy at 298.15 K (Hartree): -402.188623
Heat capacity at 298.15 K (cal/mol K): 31.98
Atomization energy at 0 K (kcal/mol): -1697.2913632721
Atomization energy at 298.15 K (kcal/mol): -1708.557032349
Atomization enthalpy at 298.15 K (kcal/mol): -1719.226567876
Atomization free energy at 298.15 K (kcal/mol): -1571.2072349201