Molecule SMILES: CC(O)C1(CN1)C(C)O
Rotational constants A, B, C (GHz): 2.29638, 1.23295, 1.1056
Dipole moment mu (Debye): 2.9189
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1263.9288
Zero-point vibrational energy (Hartree): 0.192726
Internal energy at 0 K (Hartree): -441.455857
Internal energy at 298.15 K (Hartree): -441.445587
Enthalpy at 298.15 K (Hartree): -441.444643
Free energy at 298.15 K (Hartree): -441.490698
Heat capacity at 298.15 K (cal/mol K): 39.109
Atomization energy at 0 K (kcal/mol): -1982.085695413
Atomization energy at 298.15 K (kcal/mol): -1995.1931034051
Atomization enthalpy at 298.15 K (kcal/mol): -2007.640999438
Atomization free energy at 298.15 K (kcal/mol): -1834.073265056