Molecule SMILES: CC(C1CN1)C(=O)CO
Rotational constants A, B, C (GHz): 2.61554, 1.01124, 0.84584
Dipole moment mu (Debye): 2.5095
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1420.876
Zero-point vibrational energy (Hartree): 0.169126
Internal energy at 0 K (Hartree): -440.270638
Internal energy at 298.15 K (Hartree): -440.260666
Enthalpy at 298.15 K (Hartree): -440.259722
Free energy at 298.15 K (Hartree): -440.306519
Heat capacity at 298.15 K (cal/mol K): 35.698
Atomization energy at 0 K (kcal/mol): -1866.2017258561
Atomization energy at 298.15 K (kcal/mol): -1877.7190260421
Atomization enthalpy at 298.15 K (kcal/mol): -1888.9809300651
Atomization free energy at 298.15 K (kcal/mol): -1732.212866631