Molecule SMILES: CC(C)C(=O)CC(=O)C
Rotational constants A, B, C (GHz): 2.77198, 1.0427, 0.85699
Dipole moment mu (Debye): 1.7967
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1432.7003
Zero-point vibrational energy (Hartree): 0.178602
Internal energy at 0 K (Hartree): -424.27773
Internal energy at 298.15 K (Hartree): -424.2669
Enthalpy at 298.15 K (Hartree): -424.265956
Free energy at 298.15 K (Hartree): -424.3143
Heat capacity at 298.15 K (cal/mol K): 38.326
Atomization energy at 0 K (kcal/mol): -2019.2561910281
Atomization energy at 298.15 K (kcal/mol): -2031.1242687451
Atomization enthalpy at 298.15 K (kcal/mol): -2042.9791687731
Atomization free energy at 298.15 K (kcal/mol): -1879.322311537