Molecule SMILES: CC(CC=O)C(C)C=O
Rotational constants A, B, C (GHz): 2.36615, 0.95838, 0.72267
Dipole moment mu (Debye): 3.4083
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1562.2479
Zero-point vibrational energy (Hartree): 0.178029
Internal energy at 0 K (Hartree): -424.250308
Internal energy at 298.15 K (Hartree): -424.239309
Enthalpy at 298.15 K (Hartree): -424.238365
Free energy at 298.15 K (Hartree): -424.288348
Heat capacity at 298.15 K (cal/mol K): 37.834
Atomization energy at 0 K (kcal/mol): -2002.0486392301
Atomization energy at 298.15 K (kcal/mol): -2013.810667926
Atomization enthalpy at 298.15 K (kcal/mol): -2025.665567954
Atomization free energy at 298.15 K (kcal/mol): -1863.037197969