Molecule SMILES: CCCC(CC)C=O
Rotational constants A, B, C (GHz): 3.09892, 1.05472, 0.83937
Dipole moment mu (Debye): 2.631
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1447.8613
Zero-point vibrational energy (Hartree): 0.197424
Internal energy at 0 K (Hartree): -350.229825
Internal energy at 298.15 K (Hartree): -350.219383
Enthalpy at 298.15 K (Hartree): -350.218438
Free energy at 298.15 K (Hartree): -350.266242
Heat capacity at 298.15 K (cal/mol K): 36.151
Atomization energy at 0 K (kcal/mol): -2029.3766561801
Atomization energy at 298.15 K (kcal/mol): -2042.3767601331
Atomization enthalpy at 298.15 K (kcal/mol): -2054.824656166
Atomization free energy at 298.15 K (kcal/mol): -1885.358948117