Molecule SMILES: CCC(O)C1CC(=O)C1
Rotational constants A, B, C (GHz): 3.9361, 0.80207, 0.7064
Dipole moment mu (Debye): 3.1554
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1614.3315
Zero-point vibrational energy (Hartree): 0.179836
Internal energy at 0 K (Hartree): -424.239164
Internal energy at 298.15 K (Hartree): -424.229142
Enthalpy at 298.15 K (Hartree): -424.228197
Free energy at 298.15 K (Hartree): -424.274861
Heat capacity at 298.15 K (cal/mol K): 36.714
Atomization energy at 0 K (kcal/mol): -1995.0556789341
Atomization energy at 298.15 K (kcal/mol): -2007.4307839231
Atomization enthalpy at 298.15 K (kcal/mol): -2019.285056442
Atomization free energy at 298.15 K (kcal/mol): -1854.573984086