Molecule SMILES: CC(O)C(O)C1CN1C
Rotational constants A, B, C (GHz): 2.70326, 1.08058, 0.86343
Dipole moment mu (Debye): 1.0901
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1414.3508
Zero-point vibrational energy (Hartree): 0.191233
Internal energy at 0 K (Hartree): -441.443363
Internal energy at 298.15 K (Hartree): -441.432561
Enthalpy at 298.15 K (Hartree): -441.431616
Free energy at 298.15 K (Hartree): -441.479201
Heat capacity at 298.15 K (cal/mol K): 39.48
Atomization energy at 0 K (kcal/mol): -1974.245597967
Atomization energy at 298.15 K (kcal/mol): -1987.0191711711
Atomization enthalpy at 298.15 K (kcal/mol): -1999.466439695
Atomization free energy at 298.15 K (kcal/mol): -1826.858794083