Molecule SMILES: CC1(CO)CC(O1)C=O
Rotational constants A, B, C (GHz): 2.74198, 1.15304, 0.99295
Dipole moment mu (Debye): 2.0023
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1252.0671
Zero-point vibrational energy (Hartree): 0.156442
Internal energy at 0 K (Hartree): -460.153829
Internal energy at 298.15 K (Hartree): -460.144282
Enthalpy at 298.15 K (Hartree): -460.143338
Free energy at 298.15 K (Hartree): -460.188946
Heat capacity at 298.15 K (cal/mol K): 34.562
Atomization energy at 0 K (kcal/mol): -1805.1739655701
Atomization energy at 298.15 K (kcal/mol): -1816.0694043371
Atomization enthalpy at 298.15 K (kcal/mol): -1826.738312355
Atomization free energy at 298.15 K (kcal/mol): -1677.4432536021