Molecule SMILES: CC1(O)CC(=O)CC1=O
Rotational constants A, B, C (GHz): 2.55099, 1.42216, 1.14743
Dipole moment mu (Debye): 1.2422
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1095.4489
Zero-point vibrational energy (Hartree): 0.13318
Internal energy at 0 K (Hartree): -459.014804
Internal energy at 298.15 K (Hartree): -459.00602
Enthalpy at 298.15 K (Hartree): -459.005076
Free energy at 298.15 K (Hartree): -459.048386
Heat capacity at 298.15 K (cal/mol K): 33.084
Atomization energy at 0 K (kcal/mol): -1718.2771467591
Atomization energy at 298.15 K (kcal/mol): -1727.8742694051
Atomization enthalpy at 298.15 K (kcal/mol): -1737.357185413
Atomization free energy at 298.15 K (kcal/mol): -1602.954170248