Molecule SMILES: CCC(C)CC(C)C=O
Rotational constants A, B, C (GHz): 2.51063, 0.82036, 0.72264
Dipole moment mu (Debye): 2.5834
Isotropic polarizability alpha (Bohr^3): 89.9
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1739.1307
Zero-point vibrational energy (Hartree): 0.225628
Internal energy at 0 K (Hartree): -389.516947
Internal energy at 298.15 K (Hartree): -389.50525
Enthalpy at 298.15 K (Hartree): -389.504306
Free energy at 298.15 K (Hartree): -389.554807
Heat capacity at 298.15 K (cal/mol K): 41.561
Atomization energy at 0 K (kcal/mol): -2305.3576244161
Atomization energy at 298.15 K (kcal/mol): -2320.2364903151
Atomization enthalpy at 298.15 K (kcal/mol): -2334.463374363
Atomization free energy at 298.15 K (kcal/mol): -2139.7473316631