Molecule SMILES: CC(O)C1(CO1)C(C)=O
Rotational constants A, B, C (GHz): 2.35661, 1.42495, 1.09001
Dipole moment mu (Debye): 2.002
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1174.7291
Zero-point vibrational energy (Hartree): 0.155629
Internal energy at 0 K (Hartree): -460.163047
Internal energy at 298.15 K (Hartree): -460.153088
Enthalpy at 298.15 K (Hartree): -460.152144
Free energy at 298.15 K (Hartree): -460.197971
Heat capacity at 298.15 K (cal/mol K): 36.257
Atomization energy at 0 K (kcal/mol): -1810.9583435321
Atomization energy at 298.15 K (kcal/mol): -1821.595248591
Atomization enthalpy at 298.15 K (kcal/mol): -1832.264156609
Atomization free energy at 298.15 K (kcal/mol): -1683.106522327