Molecule SMILES: CC(O)C1NC11CCC1
Rotational constants A, B, C (GHz): 3.07639, 1.06116, 0.91575
Dipole moment mu (Debye): 2.2045
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1382.1098
Zero-point vibrational energy (Hartree): 0.193362
Internal energy at 0 K (Hartree): -404.313202
Internal energy at 298.15 K (Hartree): -404.303497
Enthalpy at 298.15 K (Hartree): -404.302553
Free energy at 298.15 K (Hartree): -404.348187
Heat capacity at 298.15 K (cal/mol K): 36.48
Atomization energy at 0 K (kcal/mol): -2029.244251781
Atomization energy at 298.15 K (kcal/mol): -2042.706829867
Atomization enthalpy at 298.15 K (kcal/mol): -2055.1547259
Atomization free energy at 298.15 K (kcal/mol): -1881.578206392