Molecule SMILES: CC(CCC=O)CC=O
Rotational constants A, B, C (GHz): 5.31522, 0.53129, 0.5048
Dipole moment mu (Debye): 0.6584
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 2100.9395
Zero-point vibrational energy (Hartree): 0.178386
Internal energy at 0 K (Hartree): -424.250631
Internal energy at 298.15 K (Hartree): -424.239678
Enthalpy at 298.15 K (Hartree): -424.238734
Free energy at 298.15 K (Hartree): -424.288853
Heat capacity at 298.15 K (cal/mol K): 37.117
Atomization energy at 0 K (kcal/mol): -2002.2513246371
Atomization energy at 298.15 K (kcal/mol): -2014.0422187471
Atomization enthalpy at 298.15 K (kcal/mol): -2025.8971187751
Atomization free energy at 298.15 K (kcal/mol): -1863.3540900141