Molecule SMILES: CCC(C)C(C)C(C)=O
Rotational constants A, B, C (GHz): 2.69783, 0.92344, 0.81353
Dipole moment mu (Debye): 2.4452
Isotropic polarizability alpha (Bohr^3): 89.43
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1589.3104
Zero-point vibrational energy (Hartree): 0.225538
Internal energy at 0 K (Hartree): -389.526905
Internal energy at 298.15 K (Hartree): -389.515156
Enthalpy at 298.15 K (Hartree): -389.514212
Free energy at 298.15 K (Hartree): -389.564283
Heat capacity at 298.15 K (cal/mol K): 42.266
Atomization energy at 0 K (kcal/mol): -2311.6063590381
Atomization energy at 298.15 K (kcal/mol): -2326.4525944691
Atomization enthalpy at 298.15 K (kcal/mol): -2340.679478517
Atomization free energy at 298.15 K (kcal/mol): -2145.6936069471