Molecule SMILES: CC(=O)C(=O)C1(C)CO1
Rotational constants A, B, C (GHz): 2.70424, 1.28671, 1.08045
Dipole moment mu (Debye): 1.4462
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0908
HOMO-LUMO gap (Hartree): 0.1513
Electronic spatial extent r2 (Bohr^2): 1180.9303
Zero-point vibrational energy (Hartree): 0.131336
Internal energy at 0 K (Hartree): -458.968308
Internal energy at 298.15 K (Hartree): -458.958364
Enthalpy at 298.15 K (Hartree): -458.95742
Free energy at 298.15 K (Hartree): -459.004538
Heat capacity at 298.15 K (cal/mol K): 34.301
Atomization energy at 0 K (kcal/mol): -1689.1004882951
Atomization energy at 298.15 K (kcal/mol): -1697.9697005011
Atomization enthalpy at 298.15 K (kcal/mol): -1707.4526165091
Atomization free energy at 298.15 K (kcal/mol): -1575.4391556161