Molecule SMILES: CC1(C=O)C(O)CC1=O
Rotational constants A, B, C (GHz): 1.73955, 1.70902, 1.2581
Dipole moment mu (Debye): 2.2136
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1091.2007
Zero-point vibrational energy (Hartree): 0.132009
Internal energy at 0 K (Hartree): -458.976714
Internal energy at 298.15 K (Hartree): -458.967046
Enthalpy at 298.15 K (Hartree): -458.966101
Free energy at 298.15 K (Hartree): -459.012154
Heat capacity at 298.15 K (cal/mol K): 33.998
Atomization energy at 0 K (kcal/mol): -1694.3753289491
Atomization energy at 298.15 K (kcal/mol): -1703.4177336391
Atomization enthalpy at 298.15 K (kcal/mol): -1712.900022138
Atomization free energy at 298.15 K (kcal/mol): -1580.2182641601