Molecule SMILES: CCC(C)(CC=O)C=O
Rotational constants A, B, C (GHz): 2.43014, 1.06342, 0.8993
Dipole moment mu (Debye): 3.6359
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1392.649
Zero-point vibrational energy (Hartree): 0.177943
Internal energy at 0 K (Hartree): -424.249968
Internal energy at 298.15 K (Hartree): -424.238967
Enthalpy at 298.15 K (Hartree): -424.238023
Free energy at 298.15 K (Hartree): -424.287095
Heat capacity at 298.15 K (cal/mol K): 38.287
Atomization energy at 0 K (kcal/mol): -2001.8352861701
Atomization energy at 298.15 K (kcal/mol): -2013.5960598481
Atomization enthalpy at 298.15 K (kcal/mol): -2025.450959876
Atomization free energy at 298.15 K (kcal/mol): -1862.2509291921