Molecule SMILES: CC1(CC=O)CC(=O)O1
Rotational constants A, B, C (GHz): 3.60032, 0.96168, 0.88895
Dipole moment mu (Debye): 3.013
Isotropic polarizability alpha (Bohr^3): 69.22
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1311.3547
Zero-point vibrational energy (Hartree): 0.133012
Internal energy at 0 K (Hartree): -459.006709
Internal energy at 298.15 K (Hartree): -458.997664
Enthalpy at 298.15 K (Hartree): -458.99672
Free energy at 298.15 K (Hartree): -459.04145
Heat capacity at 298.15 K (cal/mol K): 32.329
Atomization energy at 0 K (kcal/mol): -1713.1974614041
Atomization energy at 298.15 K (kcal/mol): -1722.630804201
Atomization enthalpy at 298.15 K (kcal/mol): -1732.113720209
Atomization free energy at 298.15 K (kcal/mol): -1598.601767824