Molecule SMILES: COCC(O)CN1CC1
Rotational constants A, B, C (GHz): 3.17954, 0.8216, 0.71451
Dipole moment mu (Debye): 1.7963
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1657.1305
Zero-point vibrational energy (Hartree): 0.192221
Internal energy at 0 K (Hartree): -441.426498
Internal energy at 298.15 K (Hartree): -441.416011
Enthalpy at 298.15 K (Hartree): -441.415067
Free energy at 298.15 K (Hartree): -441.462814
Heat capacity at 298.15 K (cal/mol K): 37.436
Atomization energy at 0 K (kcal/mol): -1963.6626586821
Atomization energy at 298.15 K (kcal/mol): -1976.6338972211
Atomization enthalpy at 298.15 K (kcal/mol): -1989.0817932541
Atomization free energy at 298.15 K (kcal/mol): -1816.5758041