Molecule SMILES: CC1(O)CC(O)(C1)C=O
Rotational constants A, B, C (GHz): 3.18769, 1.14975, 0.98376
Dipole moment mu (Debye): 3.1684
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1238.6967
Zero-point vibrational energy (Hartree): 0.156135
Internal energy at 0 K (Hartree): -460.167655
Internal energy at 298.15 K (Hartree): -460.158336
Enthalpy at 298.15 K (Hartree): -460.157392
Free energy at 298.15 K (Hartree): -460.201205
Heat capacity at 298.15 K (cal/mol K): 35.875
Atomization energy at 0 K (kcal/mol): -1813.8499050041
Atomization energy at 298.15 K (kcal/mol): -1824.8884158231
Atomization enthalpy at 298.15 K (kcal/mol): -1835.5573238411
Atomization free energy at 298.15 K (kcal/mol): -1685.135886433