Molecule SMILES: CC1(C=O)C2OCC12O
Rotational constants A, B, C (GHz): 2.70697, 1.42972, 1.15529
Dipole moment mu (Debye): 3.793
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1083.1248
Zero-point vibrational energy (Hartree): 0.133204
Internal energy at 0 K (Hartree): -458.918987
Internal energy at 298.15 K (Hartree): -458.910226
Enthalpy at 298.15 K (Hartree): -458.909282
Free energy at 298.15 K (Hartree): -458.952144
Heat capacity at 298.15 K (cal/mol K): 32.653
Atomization energy at 0 K (kcal/mol): -1658.1511169061
Atomization energy at 298.15 K (kcal/mol): -1667.762672259
Atomization enthalpy at 298.15 K (kcal/mol): -1677.245588267
Atomization free energy at 298.15 K (kcal/mol): -1542.56144907