Molecule SMILES: CCCC(C)C(C)C=O
Rotational constants A, B, C (GHz): 3.22294, 0.73186, 0.62734
Dipole moment mu (Debye): 2.8149
Isotropic polarizability alpha (Bohr^3): 90.51
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1858.7358
Zero-point vibrational energy (Hartree): 0.225523
Internal energy at 0 K (Hartree): -389.515278
Internal energy at 298.15 K (Hartree): -389.503493
Enthalpy at 298.15 K (Hartree): -389.502549
Free energy at 298.15 K (Hartree): -389.553431
Heat capacity at 298.15 K (cal/mol K): 41.644
Atomization energy at 0 K (kcal/mol): -2304.3103118951
Atomization energy at 298.15 K (kcal/mol): -2319.1339570021
Atomization enthalpy at 298.15 K (kcal/mol): -2333.36084105
Atomization free energy at 298.15 K (kcal/mol): -2138.8838792791