Molecule SMILES: CCCC(C)(CC)C=O
Rotational constants A, B, C (GHz): 2.41313, 0.95016, 0.84836
Dipole moment mu (Debye): 2.4432
Isotropic polarizability alpha (Bohr^3): 89.41
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1576.0214
Zero-point vibrational energy (Hartree): 0.225467
Internal energy at 0 K (Hartree): -389.515172
Internal energy at 298.15 K (Hartree): -389.503423
Enthalpy at 298.15 K (Hartree): -389.502479
Free energy at 298.15 K (Hartree): -389.552591
Heat capacity at 298.15 K (cal/mol K): 42.027
Atomization energy at 0 K (kcal/mol): -2304.2437959411
Atomization energy at 298.15 K (kcal/mol): -2319.0900313721
Atomization enthalpy at 298.15 K (kcal/mol): -2333.31691542
Atomization free energy at 298.15 K (kcal/mol): -2138.3567717191