Molecule SMILES: CC(C(O)CO)C1CN1
Rotational constants A, B, C (GHz): 2.81459, 1.02959, 0.805
Dipole moment mu (Debye): 1.3735
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1449.0705
Zero-point vibrational energy (Hartree): 0.193247
Internal energy at 0 K (Hartree): -441.447223
Internal energy at 298.15 K (Hartree): -441.436917
Enthalpy at 298.15 K (Hartree): -441.435973
Free energy at 298.15 K (Hartree): -441.482605
Heat capacity at 298.15 K (cal/mol K): 38.198
Atomization energy at 0 K (kcal/mol): -1976.6677827071
Atomization energy at 298.15 K (kcal/mol): -1989.752600375
Atomization enthalpy at 298.15 K (kcal/mol): -2002.200496408
Atomization free energy at 298.15 K (kcal/mol): -1828.994834719