Molecule SMILES: CC1(C=O)C2OC2C1O
Rotational constants A, B, C (GHz): 2.38857, 1.50868, 1.35375
Dipole moment mu (Debye): 1.0387
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1026.7183
Zero-point vibrational energy (Hartree): 0.133133
Internal energy at 0 K (Hartree): -458.927656
Internal energy at 298.15 K (Hartree): -458.918861
Enthalpy at 298.15 K (Hartree): -458.917917
Free energy at 298.15 K (Hartree): -458.961284
Heat capacity at 298.15 K (cal/mol K): 32.277
Atomization energy at 0 K (kcal/mol): -1663.5909924271
Atomization energy at 298.15 K (kcal/mol): -1673.1812124741
Atomization enthalpy at 298.15 K (kcal/mol): -1682.664128482
Atomization free energy at 298.15 K (kcal/mol): -1548.29688133