Molecule SMILES: COCC(O)C1(C)CN1
Rotational constants A, B, C (GHz): 2.4433, 1.13037, 0.90087
Dipole moment mu (Debye): 2.6385
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1399.1142
Zero-point vibrational energy (Hartree): 0.192301
Internal energy at 0 K (Hartree): -441.442472
Internal energy at 298.15 K (Hartree): -441.431926
Enthalpy at 298.15 K (Hartree): -441.430982
Free energy at 298.15 K (Hartree): -441.478252
Heat capacity at 298.15 K (cal/mol K): 38.388
Atomization energy at 0 K (kcal/mol): -1973.6864874481
Atomization energy at 298.15 K (kcal/mol): -1986.620702956
Atomization enthalpy at 298.15 K (kcal/mol): -1999.068598989
Atomization free energy at 298.15 K (kcal/mol): -1826.263288042