Molecule SMILES: CC(O)CC1(CO)CN1
Rotational constants A, B, C (GHz): 2.79069, 0.99532, 0.82069
Dipole moment mu (Debye): 3.9315
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1469.4479
Zero-point vibrational energy (Hartree): 0.192947
Internal energy at 0 K (Hartree): -441.45497
Internal energy at 298.15 K (Hartree): -441.444733
Enthalpy at 298.15 K (Hartree): -441.443789
Free energy at 298.15 K (Hartree): -441.490358
Heat capacity at 298.15 K (cal/mol K): 38.344
Atomization energy at 0 K (kcal/mol): -1981.5290949301
Atomization energy at 298.15 K (kcal/mol): -1994.6572107191
Atomization enthalpy at 298.15 K (kcal/mol): -2007.105106752
Atomization free energy at 298.15 K (kcal/mol): -1833.8599119961