Molecule SMILES: CC(C)CC(=O)CC=O
Rotational constants A, B, C (GHz): 3.28978, 0.7058, 0.69646
Dipole moment mu (Debye): 2.5427
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1745.9356
Zero-point vibrational energy (Hartree): 0.178161
Internal energy at 0 K (Hartree): -424.264849
Internal energy at 298.15 K (Hartree): -424.253999
Enthalpy at 298.15 K (Hartree): -424.253055
Free energy at 298.15 K (Hartree): -424.302702
Heat capacity at 298.15 K (cal/mol K): 37.806
Atomization energy at 0 K (kcal/mol): -2011.1732475991
Atomization energy at 298.15 K (kcal/mol): -2023.0287751361
Atomization enthalpy at 298.15 K (kcal/mol): -2034.8836751641
Atomization free energy at 298.15 K (kcal/mol): -1872.0444621551