Molecule SMILES: CC(O)C1(CO1)C=O
Rotational constants A, B, C (GHz): 2.6067, 2.05165, 1.37684
Dipole moment mu (Debye): 1.609
Isotropic polarizability alpha (Bohr^3): 61.22
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 913.7533
Zero-point vibrational energy (Hartree): 0.127694
Internal energy at 0 K (Hartree): -420.862608
Internal energy at 298.15 K (Hartree): -420.854197
Enthalpy at 298.15 K (Hartree): -420.853252
Free energy at 298.15 K (Hartree): -420.8954
Heat capacity at 298.15 K (cal/mol K): 30.528
Atomization energy at 0 K (kcal/mol): -1526.6208379431
Atomization energy at 298.15 K (kcal/mol): -1535.562841193
Atomization enthalpy at 298.15 K (kcal/mol): -1544.452761196
Atomization free energy at 298.15 K (kcal/mol): -1419.9292477271