Molecule SMILES: CC(=O)Oc1conn1
Rotational constants A, B, C (GHz): 5.17507, 1.04158, 0.87174
Dipole moment mu (Debye): 3.5825
Isotropic polarizability alpha (Bohr^3): 61.33
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1230.4508
Zero-point vibrational energy (Hartree): 0.087405
Internal energy at 0 K (Hartree): -489.885503
Internal energy at 298.15 K (Hartree): -489.877604
Enthalpy at 298.15 K (Hartree): -489.876659
Free energy at 298.15 K (Hartree): -489.91923
Heat capacity at 298.15 K (cal/mol K): 27.301
Atomization energy at 0 K (kcal/mol): -1340.2738827761
Atomization energy at 298.15 K (kcal/mol): -1346.870884893
Atomization enthalpy at 298.15 K (kcal/mol): -1353.981189372
Atomization free energy at 298.15 K (kcal/mol): -1251.1676047761