Molecule SMILES: CC(=O)C(=O)CC1CO1
Rotational constants A, B, C (GHz): 3.91583, 0.84846, 0.7515
Dipole moment mu (Debye): 1.6529
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0869
HOMO-LUMO gap (Hartree): 0.1573
Electronic spatial extent r2 (Bohr^2): 1507.1869
Zero-point vibrational energy (Hartree): 0.131872
Internal energy at 0 K (Hartree): -458.968888
Internal energy at 298.15 K (Hartree): -458.9591
Enthalpy at 298.15 K (Hartree): -458.958156
Free energy at 298.15 K (Hartree): -459.005834
Heat capacity at 298.15 K (cal/mol K): 33.194
Atomization energy at 0 K (kcal/mol): -1689.4644435151
Atomization energy at 298.15 K (kcal/mol): -1698.431547125
Atomization enthalpy at 298.15 K (kcal/mol): -1707.914463133
Atomization free energy at 298.15 K (kcal/mol): -1576.25240728