Molecule SMILES: CC(CO)C(=O)C1CO1
Rotational constants A, B, C (GHz): 2.94888, 1.01244, 0.86098
Dipole moment mu (Debye): 0.898
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1374.6413
Zero-point vibrational energy (Hartree): 0.156535
Internal energy at 0 K (Hartree): -460.145061
Internal energy at 298.15 K (Hartree): -460.135082
Enthalpy at 298.15 K (Hartree): -460.134138
Free energy at 298.15 K (Hartree): -460.180627
Heat capacity at 298.15 K (cal/mol K): 35.286
Atomization energy at 0 K (kcal/mol): -1799.6719666581
Atomization energy at 298.15 K (kcal/mol): -1810.2963215371
Atomization enthalpy at 298.15 K (kcal/mol): -1820.9652295551
Atomization free energy at 298.15 K (kcal/mol): -1672.223006231